Ligand prioritization

Experiment

Target

Include excluded

881 shortlisted rows 19 targets

Priority cache is ready

Stran zdaj bere že shranjene rezultate iz baze, zato je odzivna. Rebuild v ozadju uporabi, ko želiš osvežiti Pareto-kompromisni izbor za trenutno filtriran nabor.

Targets

each capped at 50 ligands

Best-pose candidates

20697

one best pose per ligand per target

Synth metric

SA score

direct SA metric

Absolute burial proxy

n_exposed

absolute exposed hydrophobic atoms, not fraction

Pareto front 1

123

non-dominated ligands across all selected targets

Burial source

FreeSASA 0

Proxy 0 · Missing 881

Metrics coverage

Done 0

Pending 0 · Failed 0 · Missing 881

Diversity shortlist

Novelty 0.45

High novelty 881 · Close analogs 0

T02

Native Front 1: 3

50 / 887 shortlisted

Best: Z31243438 · score 58.7

Pareto layers observed: 19

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T03

Native Front 1: 7

50 / 941 shortlisted

Best: NMT-TY0566 · score 58.3

Pareto layers observed: 14

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T04

Native Front 1: 7

50 / 1107 shortlisted

Best: ulfkktlib_1716 · score 58.9

Pareto layers observed: 19

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T06

Native Front 1: 2

50 / 1002 shortlisted

Best: OHD_TC1_179 · score 57.1

Pareto layers observed: 20

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T07

Native Front 1: 4

50 / 1031 shortlisted

Best: Z1255449978 · score 63.3

Pareto layers observed: 20

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T08

Native Front 1: 3

50 / 952 shortlisted

Best: Z275128596 · score 64.0

Pareto layers observed: 17

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T09

Native Front 1: 7

50 / 1030 shortlisted

Best: NMT-TY0169 · score 63.2

Pareto layers observed: 19

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T10

Native Front 1: 9

39 / 1372 shortlisted

Best: ulfkktlib_1018 · score 72.0

Pareto layers observed: 13

Metrics: done 0 · pending 0 · failed 0 · missing 39

Diversity: novelty 0.45 · close analogs 0

T11

Native Front 1: 1

50 / 1048 shortlisted

Best: ulfkktlib_3143 · score 70.0

Pareto layers observed: 18

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T12

Native Front 1: 11

50 / 1306 shortlisted

Best: Z49718975 · score 62.3

Pareto layers observed: 13

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T13

Native Front 1: 4

38 / 1378 shortlisted

Best: ulfkktlib_1088 · score 73.6

Pareto layers observed: 15

Metrics: done 0 · pending 0 · failed 0 · missing 38

Diversity: novelty 0.45 · close analogs 0

T14

Native Front 1: 10

50 / 1107 shortlisted

Best: ulfkktlib_3513 · score 59.3

Pareto layers observed: 12

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T15

Native Front 1: 6

50 / 903 shortlisted

Best: Z56789391 · score 57.7

Pareto layers observed: 12

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T16

Native Front 1: 12

50 / 942 shortlisted

Best: NMT-TY0404 · score 61.3

Pareto layers observed: 13

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T17

Native Front 1: 6

4 / 1369 shortlisted

Best: 5S9T · score 54.2

Pareto layers observed: 13

Metrics: done 0 · pending 0 · failed 0 · missing 4

Diversity: novelty 0.45 · close analogs 0

T18

Native Front 1: 5

50 / 987 shortlisted

Best: Z275022726 · score 61.2

Pareto layers observed: 18

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T19

Native Front 1: 4

50 / 1172 shortlisted

Best: Z44312036 · score 55.7

Pareto layers observed: 16

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T20

Native Front 1: 9

50 / 987 shortlisted

Best: TC345 · score 66.2

Pareto layers observed: 13

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

T21

Native Front 1: 13

50 / 1176 shortlisted

Best: Z104482518 · score 64.8

Pareto layers observed: 10

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

Table view

Switch between a compact decision view, medicinal chemistry properties, and the full docking inspection layout.

Target	Rank	Pareto	Confidence	Ligand	Compromise	Docking	Final rank	Inter norm	n_exposed	Strain dE	MW	cLogP	TPSA	SA score	Safety	Native sim	QED	SASA source	Flags
T02 T02	1	1 Front 1 (non-dominated)	D Reject / artefact	Z31243438 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 304.4 · logP 2.16 · TPSA 69.4	58.7	0.89	1.9029	-1.3758	0	11.07	304.4	2.16	69.4	2.709	0.55	0.40	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes
T02 T02	2	1 Front 1 (non-dominated)	D Reject / artefact	KB_chagas_183 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 339.4 · logP 3.11 · TPSA 76.3	49.7	0.66	2.5474	-0.9426	0	9.70	339.4	3.11	76.3	4.012	0.41	0.47	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes
T02 T02	3	1 Front 1 (non-dominated)	D Reject / artefact	Z238920910 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 429.5 · logP 2.93 · TPSA 75.9	45.8	0.46	5.5505	-0.8031	1	14.30	429.5	2.93	75.9	2.324	0.41	0.57	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 10 protein contact clashes; very favorable intra outlier; moderate strain Δ 14.3
T02 T02	4	2 Front 2	D Reject / artefact	Z53787229 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.4 · logP 4.33 · TPSA 61.5	57.5	0.82	1.3487	-1.1535	0	6.76	321.4	4.33	61.5	2.153	0.44	0.59	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes
T02 T02	5	2 Front 2	D Reject / artefact	Z215393742 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 332.4 · logP 4.54 · TPSA 67.6	50.8	0.71	2.8808	-1.1390	1	8.86	332.4	4.54	67.6	2.387	0.37	0.66	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes
T02 T02	6	2 Front 2	D Reject / artefact	KB_HAT_96 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 414.5 · logP 2.35 · TPSA 136.6	46.0	0.48	4.5707	-0.8198	0	13.18	414.5	2.35	136.6	3.562	0.34	0.64	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 12 protein contact clashes; moderate strain Δ 13.2
T02 T02	7	2 Front 2	D Reject / artefact	Z82167147 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 349.4 · logP 4.42 · TPSA 68.0	48.8	0.63	3.0593	-0.9763	1	8.79	349.4	4.42	68.0	2.168	0.37	0.63	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes
T02 T02	8	3 Front 3	D Reject / artefact	OHD_ACDS_25 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 345.3 · logP 4.33 · TPSA 59.2	52.3	0.73	2.1031	-1.0896	1	8.20	345.3	4.33	59.2	2.872	0.44	0.69	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes
T02 T02	9	3 Front 3	D Reject / artefact	Z82167273 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.4 · logP 3.92 · TPSA 68.0	54.5	0.73	2.3727	-1.0993	0	12.00	341.4	3.92	68.0	2.302	0.44	0.59	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 12.0
T02 T02	10	3 Front 3	D Reject / artefact	OHD_Leishmania_435 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 379.5 · logP 5.83 · TPSA 57.8	41.1	0.56	3.6340	-0.9041	1	8.82	379.5	5.83	57.8	2.096	0.03	0.66	0.38	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes
T02 T02	11	4 Front 4	D Reject / artefact	Z1521553711 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 305.8 · logP 2.73 · TPSA 72.7	54.2	0.72	2.6903	-1.1762	0	20.81	305.8	2.73	72.7	3.055	0.44	0.75	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 20.8
T02 T02	12	4 Front 4	D Reject / artefact	KB_chagas_164 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.4 · logP 2.44 · TPSA 106.8	51.9	0.69	2.7433	-1.0873	0	15.65	337.4	2.44	106.8	2.764	0.41	0.59	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 15.7
T02 T02	13	4 Front 4	D Reject / artefact	KB_chagas_174 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 330.4 · logP 3.58 · TPSA 65.7	53.6	0.69	2.6215	-1.0455	0	14.28	330.4	3.58	65.7	2.300	0.44	0.63	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 14.3
T02 T02	14	4 Front 4	D Reject / artefact	Z56964630 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.8 · logP 5.28 · TPSA 53.1	44.1	0.59	4.2088	-1.0607	0	13.96	360.8	5.28	53.1	2.217	0.03	0.66	0.38	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes; moderate strain Δ 14.0
T02 T02	15	4 Front 4	D Reject / artefact	OSA_Lib_304 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 398.6 · logP 3.42 · TPSA 29.4	42.6	0.45	3.5411	-0.6872	0	12.88	398.6	3.42	29.4	5.139	0.44	0.50	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 12.9
T02 T02	16	4 Front 4	D Reject / artefact	Z19574387 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 404.5 · logP 4.70 · TPSA 52.2	42.5	0.50	4.3957	-0.8993	1	8.60	404.5	4.70	52.2	2.404	0.26	0.60	0.41	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes
T02 T02	17	4 Front 4	D Reject / artefact	Z26404236 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 367.5 · logP 5.18 · TPSA 54.9	42.1	0.64	2.7724	-0.9871	1	11.24	367.5	5.18	54.9	2.125	0.07	0.53	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T02 T02	18	5 Front 5	D Reject / artefact	Z25378902 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.4 · logP 3.25 · TPSA 64.1	52.5	0.69	2.8052	-1.1473	0	17.18	321.4	3.25	64.1	2.875	0.47	0.64	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 8 protein contact clashes; moderate strain Δ 17.2
T02 T02	19	5 Front 5	D Reject / artefact	Z1157836593 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 401.3 · logP 4.84 · TPSA 55.2	45.7	0.66	2.7987	-1.0826	0	15.55	401.3	4.84	55.2	3.101	0.18	0.57	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 15.6
T02 T02	20	5 Front 5	D Reject / artefact	OHD_TC1_133 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 368.3 · logP 5.82 · TPSA 33.6	44.7	0.66	2.7959	-1.0270	0	13.14	368.3	5.82	33.6	2.982	0.03	0.64	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 13.1
T02 T02	21	5 Front 5	D Reject / artefact	OHD_TB2022_35 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 400.5 · logP 3.88 · TPSA 79.8	42.0	0.48	4.4947	-0.8650	2	16.17	400.5	3.88	79.8	3.333	0.41	0.77	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 16.2
T02 T02	22	5 Front 5	D Reject / artefact	ulfkktlib_2558 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 427.3 · logP 3.78 · TPSA 68.4	40.2	0.34	6.0203	-0.8234	1	14.48	427.3	3.78	68.4	2.699	0.44	0.61	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 14 protein contact clashes; moderate strain Δ 14.5
T02 T02	23	5 Front 5	D Reject / artefact	Z56762066 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 386.5 · logP 4.93 · TPSA 53.2	39.4	0.41	5.4367	-0.8894	0	15.71	386.5	4.93	53.2	2.882	0.18	0.53	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 11 protein contact clashes; moderate strain Δ 15.7
T02 T02	24	5 Front 5	D Reject / artefact	OHD_ACDS_32 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 489.3 · logP 6.55 · TPSA 43.6	40.7	0.58	3.1115	-0.9187	1	8.26	489.3	6.55	43.6	2.643	0.00	0.76	0.28	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes
T02 T02	25	5 Front 5	D Reject / artefact	TC394 Hydrophobic burial looks adequate: 18% exposed (4/22 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 428.5 · logP 4.30 · TPSA 108.8	33.6	0.55	3.3970	-0.8487	4	15.16	428.5	4.30	108.8	3.809	0.30	0.63	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 15.2
T02 T02	26	6 Front 6	D Reject / artefact	Z56902329 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 434.3 · logP 3.90 · TPSA 90.3	49.5	0.63	2.4308	-0.9181	0	18.28	434.3	3.90	90.3	2.854	0.37	0.64	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 18.3
T02 T02	27	6 Front 6	D Reject / artefact	Z49536372 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 278.3 · logP 3.70 · TPSA 64.8	50.4	0.65	2.9970	-1.1012	1	12.00	278.3	3.70	64.8	2.114	0.55	0.55	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T02 T02	28	6 Front 6	D Reject / artefact	Z44851564 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 301.4 · logP 3.87 · TPSA 66.0	50.2	0.65	2.7375	-1.0407	0	17.91	301.4	3.87	66.0	2.464	0.44	0.56	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 17.9
T02 T02	29	6 Front 6	D Reject / artefact	Z169788636 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 333.4 · logP 2.66 · TPSA 74.8	50.1	0.59	3.2235	-0.9478	0	18.88	333.4	2.66	74.8	2.567	0.44	0.63	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 18.9
T02 T02	30	6 Front 6	D Reject / artefact	Z49890534 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 298.4 · logP 3.46 · TPSA 70.4	50.0	0.68	3.2136	-1.1517	1	31.72	298.4	3.46	70.4	2.438	0.55	0.56	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 31.7
T02 T02	31	6 Front 6	D Reject / artefact	Z32749009 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 441.5 · logP 2.40 · TPSA 83.9	47.5	0.55	3.2591	-0.8352	0	18.03	441.5	2.40	83.9	2.778	0.41	0.55	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 2 protein contact clashes; moderate strain Δ 18.0
T02 T02	32	6 Front 6	D Reject / artefact	KB_Leish_36 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.5 · logP 2.08 · TPSA 108.1	45.7	0.56	3.9502	-0.9855	0	18.41	350.5	2.08	108.1	3.977	0.41	0.50	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 18.4
T02 T02	33	6 Front 6	D Reject / artefact	OHD_Leishmania_466 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 318.4 · logP 3.85 · TPSA 44.8	43.6	0.42	5.0830	-0.9199	0	13.33	318.4	3.85	44.8	2.804	0.44	0.49	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 13 protein contact clashes; moderate strain Δ 13.3
T02 T02	34	6 Front 6	D Reject / artefact	TC490 Hydrophobic burial looks adequate: 9% exposed (2/22 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 394.5 · logP 3.58 · TPSA 92.4	40.9	0.58	3.4349	-0.9202	2	13.75	394.5	3.58	92.4	3.774	0.41	0.52	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 13.8
T02 T02	35	6 Front 6	D Reject / artefact	MK151 Hydrophobic burial looks adequate: 13% exposed (3/23 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 409.5 · logP 3.80 · TPSA 100.6	41.4	0.63	1.6625	-0.7878	3	13.68	409.5	3.80	100.6	3.511	0.49	0.55	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; moderate strain Δ 13.7
T02 T02	36	6 Front 6	D Reject / artefact	KB_HAT_86 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 420.5 · logP 3.12 · TPSA 126.1	36.6	0.43	5.1403	-0.8684	2	13.04	420.5	3.12	126.1	3.140	0.34	0.54	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 11 protein contact clashes; moderate strain Δ 13.0
T02 T02	37	6 Front 6	D Reject / artefact	OSA_Lib_301 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 412.6 · logP 3.60 · TPSA 42.5	38.9	0.51	3.9792	-0.8600	1	14.78	412.6	3.60	42.5	4.885	0.38	0.57	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 14.8
T02 T02	38	7 Front 7	D Reject / artefact	KB_Leish_72 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 366.4 · logP 2.95 · TPSA 72.7	50.7	0.55	3.7939	-0.9207	0	20.11	366.4	2.95	72.7	2.437	0.44	0.77	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 20.1
T02 T02	39	7 Front 7	D Reject / artefact	OHD_TB2022_45 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 323.4 · logP 1.73 · TPSA 116.1	49.2	0.68	2.6652	-1.0888	2	21.54	323.4	1.73	116.1	1.980	0.55	0.71	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 21.5
T02 T02	40	7 Front 7	D Reject / artefact	NMT-TY0608 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.4 · logP 1.26 · TPSA 144.2	47.9	0.62	4.6882	-1.2388	0	25.07	341.4	1.26	144.2	2.589	0.45	0.57	0.36	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 12 protein contact clashes; high strain Δ 25.1
T02 T02	41	7 Front 7	D Reject / artefact	KB_Leish_101 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.5 · logP 2.23 · TPSA 70.9	46.7	0.64	2.2063	-0.8837	1	24.81	341.5	2.23	70.9	4.781	0.44	0.67	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; high strain Δ 24.8
T02 T02	42	7 Front 7	D Reject / artefact	Z46041679 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 366.4 · logP 4.34 · TPSA 76.0	41.1	0.45	4.2557	-0.7868	1	19.64	366.4	4.34	76.0	2.408	0.37	0.52	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 19.6
T02 T02	43	7 Front 7	D Reject / artefact	OSA_Lib_316 Hydrophobic burial looks adequate: 7% exposed (2/29 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 427.6 · logP 3.15 · TPSA 47.5	40.3	0.56	3.0873	-0.7997	2	16.98	427.6	3.15	47.5	4.929	0.44	0.58	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 17.0
T02 T02	44	7 Front 7	D Reject / artefact	Z56071437 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 500.5 · logP 5.50 · TPSA 87.3	39.3	0.55	4.0727	-0.9108	0	24.82	500.5	5.50	87.3	2.274	0.00	0.64	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 24.8
T02 T02	45	7 Front 7	D Reject / artefact	Z56175908 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 365.8 · logP 5.09 · TPSA 71.2	35.9	0.54	3.0054	-0.8048	2	16.53	365.8	5.09	71.2	2.816	0.07	0.60	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 16.5
T02 T02	46	8 Front 8	D Reject / artefact	Z31238035 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 358.5 · logP 3.43 · TPSA 72.1	48.1	0.61	3.9585	-1.1019	0	29.36	358.5	3.43	72.1	2.499	0.44	0.50	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 29.4
T02 T02	47	8 Front 8	D Reject / artefact	Z57907392 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 395.5 · logP 3.70 · TPSA 78.5	46.9	0.53	3.8233	-0.9112	0	21.97	395.5	3.70	78.5	2.985	0.41	0.62	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 22.0
T02 T02	48	8 Front 8	D Reject / artefact	OHD_Babesia_62 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 359.8 · logP 3.08 · TPSA 108.3	47.5	0.62	3.0228	-0.9859	1	18.56	359.8	3.08	108.3	2.374	0.41	0.63	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 1 protein contact clash; moderate strain Δ 18.6
T02 T02	49	9 Front 9	D Reject / artefact	Z49628521 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 331.3 · logP 0.55 · TPSA 90.8	53.1	0.56	3.9872	-0.9918	0	35.31	331.3	0.55	90.8	3.081	0.68	0.75	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 35.3
T02 T02	50	9 Front 9	D Reject / artefact	OHD_MV-41 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 365.5 · logP 0.22 · TPSA 102.7	53.4	0.56	3.9866	-0.9767	0	35.78	365.5	0.22	102.7	3.997	0.73	0.79	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 35.8
T03 T03	1	1 Front 1 (non-dominated)	D Reject / artefact	NMT-TY0566 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	58.3	0.86	2.5211	-1.5174	0	18.53	280.3	0.02	150.0	2.318	0.57	0.55	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; moderate strain Δ 18.5
T03 T03	2	1 Front 1 (non-dominated)	D Reject / artefact	OHD_Leishmania_372 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 371.4 · logP 2.33 · TPSA 68.3	54.0	0.65	2.6314	-0.9691	0	11.86	371.4	2.33	68.3	3.307	0.44	0.68	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes
T03 T03	3	1 Front 1 (non-dominated)	D Reject / artefact	KB_chagas_217 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.4 · logP 0.99 · TPSA 96.5	53.8	0.66	3.3026	-1.1699	0	17.18	310.4	0.99	96.5	4.361	0.61	0.58	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 17.2
T03 T03	4	1 Front 1 (non-dominated)	D Reject / artefact	OHD_Leishmania_408 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 302.4 · logP 2.74 · TPSA 92.0	54.2	0.65	3.2016	-1.1153	0	8.43	302.4	2.74	92.0	3.186	0.41	0.70	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes
T03 T03	5	1 Front 1 (non-dominated)	D Reject / artefact	OHD_Leishmania_466 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 319.4 · logP 2.43 · TPSA 46.0	50.1	0.68	2.3176	-1.0148	1	8.41	319.4	2.43	46.0	4.228	0.44	0.60	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes
T03 T03	6	1 Front 1 (non-dominated)	D Reject / artefact	KB_Leish_35 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 364.2 · logP 3.09 · TPSA 106.8	50.3	0.74	3.1226	-1.2316	1	25.06	364.2	3.09	106.8	3.347	0.41	0.57	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 25.1
T03 T03	7	1 Front 1 (non-dominated)	D Reject / artefact	Z1213668957 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 405.8 · logP 4.77 · TPSA 82.4	45.7	0.62	2.7580	-0.8786	1	11.04	405.8	4.77	82.4	2.974	0.15	0.67	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T03 T03	8	2 Front 2	D Reject / artefact	Z25076860 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 346.8 · logP 0.38 · TPSA 115.6	56.5	0.67	2.8682	-1.1402	0	21.43	346.8	0.38	115.6	2.674	0.70	0.68	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 21.4
T03 T03	9	2 Front 2	D Reject / artefact	NMT-TY0565 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.3 · logP -0.26 · TPSA 144.0	56.9	0.84	2.6935	-1.5275	0	20.30	281.3	-0.26	144.0	2.509	0.57	0.55	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 20.3
T03 T03	10	2 Front 2	D Reject / artefact	NMT-TY0552 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	57.3	0.84	2.9973	-1.5210	0	30.49	280.3	0.02	150.0	2.351	0.57	0.55	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 30.5
T03 T03	11	2 Front 2	D Reject / artefact	MK153 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 409.5 · logP 4.74 · TPSA 96.0	48.7	0.66	3.5482	-1.0994	0	16.46	409.5	4.74	96.0	3.552	0.23	0.66	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 16.5
T03 T03	12	2 Front 2	D Reject / artefact	OSA_Lib_301 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 412.6 · logP 3.60 · TPSA 42.5	46.0	0.60	2.9931	-0.8735	0	15.12	412.6	3.60	42.5	4.885	0.38	0.59	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 15.1
T03 T03	13	2 Front 2	D Reject / artefact	OHD_Leishmania_376 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 349.4 · logP 2.66 · TPSA 106.8	52.7	0.58	3.6999	-0.9964	0	14.36	349.4	2.66	106.8	3.285	0.41	0.75	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 14.4
T03 T03	14	2 Front 2	D Reject / artefact	KB_chagas_164 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.4 · logP 2.44 · TPSA 106.8	49.1	0.68	2.5672	-1.0957	1	15.91	337.4	2.44	106.8	2.764	0.41	0.56	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 15.9
T03 T03	15	2 Front 2	D Reject / artefact	NMT-TY0406 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 327.4 · logP 0.87 · TPSA 144.2	49.6	0.75	3.6983	-1.4266	1	28.16	327.4	0.87	144.2	2.570	0.45	0.55	0.37	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 28.2
T03 T03	16	2 Front 2	D Reject / artefact	TC392 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 428.5 · logP 4.30 · TPSA 108.8	46.9	0.66	2.9460	-0.9926	1	12.10	428.5	4.30	108.8	3.823	0.30	0.59	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 12.1
T03 T03	17	2 Front 2	D Reject / artefact	TC541 Hydrophobic burial looks adequate: 12% exposed (3/26 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 439.8 · logP 6.86 · TPSA 20.3	37.1	0.60	1.4986	-0.6867	3	29.00	439.8	6.86	20.3	3.715	0.03	0.31	0.40	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	3 protein contact clashes; high strain Δ 29.0
T03 T03	18	3 Front 3	D Reject / artefact	MK178 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 383.5 · logP 1.19 · TPSA 96.2	52.3	0.55	3.8345	-0.9377	1	15.88	383.5	1.19	96.2	2.535	0.61	0.71	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 15.9
T03 T03	19	3 Front 3	D Reject / artefact	NMT-TY0371 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.3 · logP -0.68 · TPSA 170.0	56.1	0.75	3.1894	-1.4023	0	22.49	296.3	-0.68	170.0	2.520	0.66	0.55	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 22.5
T03 T03	20	3 Front 3	D Reject / artefact	NMT-TY0409 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 313.4 · logP 0.81 · TPSA 147.1	53.2	0.81	3.0678	-1.4959	0	29.09	313.4	0.81	147.1	2.765	0.45	0.55	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 29.1
T03 T03	21	3 Front 3	D Reject / artefact	MK156 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 367.4 · logP 2.95 · TPSA 109.9	49.6	0.58	3.9427	-1.0800	0	19.42	367.4	2.95	109.9	2.329	0.41	0.58	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 19.4
T03 T03	22	3 Front 3	D Reject / artefact	NMT-TY0772 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	51.9	0.71	3.1171	-1.3057	0	25.94	280.3	0.02	150.0	2.327	0.57	0.39	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 25.9
T03 T03	23	3 Front 3	D Reject / artefact	KB_HAT_86 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 420.5 · logP 3.12 · TPSA 126.1	48.3	0.60	2.8053	-0.8731	1	13.01	420.5	3.12	126.1	3.140	0.34	0.74	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 13.0
T03 T03	24	3 Front 3	D Reject / artefact	KB_Leish_36 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.5 · logP 2.08 · TPSA 108.1	51.7	0.64	3.1059	-1.0386	0	26.51	350.5	2.08	108.1	3.977	0.41	0.75	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; high strain Δ 26.5
T03 T03	25	3 Front 3	D Reject / artefact	MK29 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 342.4 · logP 4.31 · TPSA 69.9	49.4	0.62	3.7211	-1.1475	2	12.31	342.4	4.31	69.9	2.737	0.59	0.68	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 12.3
T03 T03	26	3 Front 3	D Reject / artefact	NMT-TY0624 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 395.5 · logP 2.16 · TPSA 144.0	44.9	0.56	4.0483	-1.0487	0	22.10	395.5	2.16	144.0	2.694	0.25	0.64	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 22.1
T03 T03	27	3 Front 3	D Reject / artefact	OSA_Lib_67 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 485.3 · logP 6.13 · TPSA 19.9	39.4	0.54	3.0765	-0.7992	0	15.04	485.3	6.13	19.9	4.774	0.00	0.54	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 15.0
T03 T03	28	3 Front 3	D Reject / artefact	OHD_TB2022_20 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 399.5 · logP 2.84 · TPSA 123.9	43.3	0.51	4.4157	-0.9294	2	11.13	399.5	2.84	123.9	2.489	0.37	0.62	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 6 protein contact clashes
T03 T03	29	4 Front 4	D Reject / artefact	OHD_Leishmania_131 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 392.5 · logP 1.85 · TPSA 127.1	53.5	0.54	3.3634	-0.8895	0	20.71	392.5	1.85	127.1	2.529	0.52	0.83	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 1 protein contact clash; high strain Δ 20.7
T03 T03	30	4 Front 4	D Reject / artefact	OHD_TB2022_44 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 334.2 · logP 3.71 · TPSA 89.8	51.4	0.72	2.3017	-1.1751	1	16.95	334.2	3.71	89.8	2.137	0.41	0.68	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 17.0
T03 T03	31	4 Front 4	D Reject / artefact	Z126938578 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 365.4 · logP 2.54 · TPSA 76.6	49.0	0.49	4.6322	-0.9842	0	17.42	365.4	2.54	76.6	2.212	0.41	0.65	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes; moderate strain Δ 17.4
T03 T03	32	4 Front 4	D Reject / artefact	Z27811123 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 464.0 · logP 3.60 · TPSA 79.0	46.6	0.54	3.6767	-0.8827	0	25.72	464.0	3.60	79.0	2.120	0.29	0.55	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 25.7
T03 T03	33	4 Front 4	D Reject / artefact	OSA_Lib_66 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 488.5 · logP 2.60 · TPSA 52.0	44.8	0.53	3.3921	-0.7866	0	26.42	488.5	2.60	52.0	5.752	0.44	0.55	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 26.4
T03 T03	34	4 Front 4	D Reject / artefact	NMT-TY0581 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 297.3 · logP -0.56 · TPSA 164.2	52.1	0.65	4.2067	-1.3580	0	26.62	297.3	-0.56	164.2	2.625	0.62	0.55	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 26.6
T03 T03	35	4 Front 4	D Reject / artefact	KB_Leish_182 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 381.4 · logP 3.68 · TPSA 94.5	42.8	0.40	5.3012	-0.8974	1	14.43	381.4	3.68	94.5	2.488	0.41	0.55	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 10 protein contact clashes; moderate strain Δ 14.4
T03 T03	36	4 Front 4	D Reject / artefact	KB_HAT_38 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 411.5 · logP 4.43 · TPSA 76.4	39.4	0.50	3.6449	-0.8238	2	13.22	411.5	4.43	76.4	2.061	0.15	0.67	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 13.2
T03 T03	37	4 Front 4	D Reject / artefact	MK217 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 426.5 · logP 4.61 · TPSA 95.7	43.2	0.59	3.8723	-1.0289	1	12.86	426.5	4.61	95.7	3.566	0.23	0.57	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 12.9
T03 T03	38	4 Front 4	D Reject / artefact	OHD_Leishmania_136 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 400.5 · logP 2.26 · TPSA 125.2	41.5	0.49	4.8716	-0.9770	2	14.21	400.5	2.26	125.2	3.152	0.34	0.68	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 8 protein contact clashes; moderate strain Δ 14.2
T03 T03	39	4 Front 4	D Reject / artefact	OSA_Lib_302 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 398.6 · logP 3.42 · TPSA 29.4	41.9	0.49	3.8183	-0.8235	1	16.15	398.6	3.42	29.4	4.929	0.44	0.47	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 16.1
T03 T03	40	5 Front 5	D Reject / artefact	Z30858102 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 394.9 · logP 3.17 · TPSA 89.3	50.0	0.64	2.9677	-1.1063	0	16.57	394.9	3.17	89.3	2.018	0.41	0.49	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 16.6
T03 T03	41	5 Front 5	D Reject / artefact	OHD_TB2022_45 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.4 · logP 1.15 · TPSA 117.4	50.3	0.66	3.0505	-1.1501	2	19.66	324.4	1.15	117.4	2.769	0.61	0.73	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 19.7
T03 T03	42	5 Front 5	D Reject / artefact	Z30884280 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 400.9 · logP 3.80 · TPSA 52.2	47.8	0.58	3.3139	-0.9363	1	26.67	400.9	3.80	52.2	2.181	0.44	0.62	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 26.7
T03 T03	43	5 Front 5	D Reject / artefact	Z108563960 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 377.4 · logP 3.39 · TPSA 91.9	48.0	0.51	3.7139	-0.9098	0	23.79	377.4	3.39	91.9	2.005	0.41	0.60	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 23.8
T03 T03	44	5 Front 5	D Reject / artefact	OHD_TB2022_22 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 417.5 · logP 3.02 · TPSA 125.3	46.7	0.51	4.0729	-0.8881	1	16.79	417.5	3.02	125.3	2.418	0.34	0.79	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 16.8
T03 T03	45	5 Front 5	D Reject / artefact	OSA_Lib_239 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 405.6 · logP 2.24 · TPSA 24.3	42.3	0.51	3.8211	-0.8581	1	24.63	405.6	2.24	24.3	5.286	0.44	0.58	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 24.6
T03 T03	46	5 Front 5	D Reject / artefact	OHD_Babesia_62 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.8 · logP 2.50 · TPSA 109.6	41.2	0.54	5.0267	-1.1570	2	26.04	360.8	2.50	109.6	3.216	0.41	0.54	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 26.0
T03 T03	47	5 Front 5	D Reject / artefact	KB_chagas_72 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 472.6 · logP 5.15 · TPSA 80.2	39.0	0.38	5.0424	-0.7793	0	23.46	472.6	5.15	80.2	2.853	0.00	0.76	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 23.5
T03 T03	48	6 Front 6	D Reject / artefact	OHD_TC1_15 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.4 · logP 1.45 · TPSA 91.8	49.4	0.60	3.4516	-1.0544	0	31.80	360.4	1.45	91.8	3.478	0.61	0.48	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 31.8
T03 T03	49	6 Front 6	D Reject / artefact	Z104500108 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 368.4 · logP 3.85 · TPSA 96.2	48.3	0.55	3.6983	-0.9474	1	26.86	368.4	3.85	96.2	2.613	0.52	0.67	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 26.9
T03 T03	50	6 Front 6	D Reject / artefact	Z266756770 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 334.4 · logP 2.98 · TPSA 79.9	46.3	0.51	3.9697	-1.0361	0	16.31	334.4	2.98	79.9	2.235	0.41	0.52	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 16.3
T04 T04	1	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_1716 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 171.2 · logP 1.73 · TPSA 51.8	58.9	0.77	2.1852	-1.9385	0	4.28	171.2	1.73	51.8	1.759	0.59	0.55	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes
T04 T04	2	1 Front 1 (non-dominated)	D Reject / artefact	Z29885101 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 207.2 · logP 0.96 · TPSA 47.6	58.2	0.79	0.9593	-1.6489	0	5.53	207.2	0.96	47.6	2.426	0.67	0.39	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes
T04 T04	3	1 Front 1 (non-dominated)	D Reject / artefact	TC345 strong docking, well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 222.2 · logP -0.19 · TPSA 107.0	58.2	0.90	0.6406	-1.9285	1	9.23	222.2	-0.19	107.0	3.167	0.76	0.53	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes
T04 T04	4	1 Front 1 (non-dominated)	D Reject / artefact	Z27167190 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 298.4 · logP 3.73 · TPSA 74.2	55.8	0.70	1.9509	-1.2942	0	13.31	298.4	3.73	74.2	2.692	0.55	0.54	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes; very favorable intra outlier; moderate strain Δ 13.3
T04 T04	5	1 Front 1 (non-dominated)	D Reject / artefact	Z1083211952 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 258.7 · logP 4.17 · TPSA 33.4	53.2	0.65	1.5326	-1.2294	0	5.10	258.7	4.17	33.4	2.365	0.55	0.41	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes
T04 T04	6	1 Front 1 (non-dominated)	D Reject / artefact	Z790344744 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 220.3 · logP 2.42 · TPSA 45.8	53.0	0.80	0.3188	-1.5365	1	6.28	220.3	2.42	45.8	2.596	0.59	0.47	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 2 protein contact clashes
T04 T04	7	1 Front 1 (non-dominated)	D Reject / artefact	Z266758736 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 322.4 · logP 2.61 · TPSA 83.1	47.2	0.50	3.5582	-0.9557	0	14.33	322.4	2.61	83.1	3.145	0.41	0.50	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; very favorable intra outlier; moderate strain Δ 14.3
T04 T04	8	2 Front 2	D Reject / artefact	Z361880710 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 198.3 · logP 2.32 · TPSA 38.9	55.6	0.73	1.0529	-1.5250	0	4.40	198.3	2.32	38.9	2.180	0.59	0.47	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes
T04 T04	9	2 Front 2	D Reject / artefact	NMT-TY0180 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 276.3 · logP -0.21 · TPSA 110.9	54.7	0.57	3.4992	-1.3011	0	19.59	276.3	-0.21	110.9	3.868	0.76	0.59	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; very favorable intra outlier; moderate strain Δ 19.6
T04 T04	10	2 Front 2	D Reject / artefact	Z55176258 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 240.3 · logP 3.91 · TPSA 24.9	53.8	0.69	1.3670	-1.3749	0	8.63	240.3	3.91	24.9	1.616	0.55	0.37	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T04 T04	11	2 Front 2	D Reject / artefact	ulfkktlib_3115 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 232.3 · logP -0.99 · TPSA 107.7	51.7	0.74	2.4391	-1.7656	1	26.80	232.3	-0.99	107.7	3.425	0.81	0.65	0.31	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 26.8
T04 T04	12	2 Front 2	D Reject / artefact	Z31216107 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 235.3 · logP 3.24 · TPSA 37.8	51.1	0.60	1.9397	-1.2191	0	8.49	235.3	3.24	37.8	1.836	0.55	0.37	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T04 T04	13	3 Front 3	C Suspicious	Z18450996 well-buried hydrophobics, reasonable synthesis profile recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 265.3 · logP 1.81 · TPSA 68.5	58.8	0.62	1.3874	-1.2051	0	17.39	265.3	1.81	68.5	2.002	0.59	0.47	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 1 clash; 6 protein contact clashes; moderate strain Δ 17.4
T04 T04	14	3 Front 3	D Reject / artefact	Z49925716 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.1 · logP 3.62 · TPSA 50.2	51.2	0.61	1.8781	-1.2310	0	9.89	281.1	3.62	50.2	2.354	0.59	0.37	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T04 T04	15	3 Front 3	D Reject / artefact	Z19654250 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.5 · logP 3.79 · TPSA 54.9	50.5	0.69	1.3799	-1.3452	0	14.70	321.5	3.79	54.9	2.096	0.44	0.43	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; moderate strain Δ 14.7
T04 T04	16	3 Front 3	D Reject / artefact	Z1069312128 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 190.2 · logP 1.03 · TPSA 62.0	50.1	0.63	2.0156	-1.4554	1	6.67	190.2	1.03	62.0	2.479	0.67	0.50	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes
T04 T04	17	3 Front 3	D Reject / artefact	Z45884652 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 314.4 · logP 2.49 · TPSA 42.5	48.6	0.69	1.5717	-1.3458	0	7.41	314.4	2.49	42.5	2.456	0.41	0.43	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes
T04 T04	18	3 Front 3	D Reject / artefact	Z85501289 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.4 · logP 2.59 · TPSA 71.1	44.9	0.46	3.4529	-1.0784	0	7.33	325.4	2.59	71.1	1.767	0.44	0.36	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes
T04 T04	19	4 Front 4	D Reject / artefact	ulfkktlib_1146 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 238.3 · logP 1.54 · TPSA 73.3	53.6	0.69	1.9414	-1.5429	0	15.79	238.3	1.54	73.3	2.323	0.58	0.55	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; moderate strain Δ 15.8
T04 T04	20	4 Front 4	D Reject / artefact	ulfkktlib_1070 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.2 · logP 1.89 · TPSA 58.4	50.1	0.62	1.8683	-1.2563	0	12.36	310.2	1.89	58.4	2.766	0.59	0.35	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; moderate strain Δ 12.4
T04 T04	21	4 Front 4	D Reject / artefact	Z25108145 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 299.8 · logP 3.23 · TPSA 54.9	52.5	0.68	1.7746	-1.4208	0	18.27	299.8	3.23	54.9	2.189	0.59	0.45	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; moderate strain Δ 18.3
T04 T04	22	4 Front 4	D Reject / artefact	Z56040674 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 240.3 · logP 2.24 · TPSA 55.1	48.2	0.62	1.6967	-1.2912	0	9.18	240.3	2.24	55.1	1.488	0.52	0.36	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes
T04 T04	23	4 Front 4	D Reject / artefact	Z31122017 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 299.4 · logP 2.94 · TPSA 56.3	48.7	0.53	3.3295	-1.3232	0	8.44	299.4	2.94	56.3	2.837	0.55	0.47	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T04 T04	24	4 Front 4	D Reject / artefact	Z86240607 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 258.3 · logP 3.00 · TPSA 42.7	47.9	0.66	1.4984	-1.3054	1	10.22	258.3	3.00	42.7	2.162	0.55	0.43	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes
T04 T04	25	4 Front 4	D Reject / artefact	Z30199727 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 268.3 · logP 3.48 · TPSA 42.0	49.1	0.53	2.6821	-1.1891	0	8.06	268.3	3.48	42.0	1.597	0.55	0.37	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes
T04 T04	26	5 Front 5	D Reject / artefact	ulfkktlib_1020 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 245.3 · logP 1.10 · TPSA 67.2	55.2	0.61	1.6005	-1.2057	0	11.12	245.3	1.10	67.2	2.151	0.67	0.62	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T04 T04	27	5 Front 5	D Reject / artefact	Z49719002 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.7 · logP 1.69 · TPSA 110.9	51.2	0.61	3.5682	-1.5944	0	16.03	280.7	1.69	110.9	2.708	0.55	0.53	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes; moderate strain Δ 16.0
T04 T04	28	5 Front 5	D Reject / artefact	Z30857856 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.4 · logP 1.30 · TPSA 89.3	52.0	0.67	0.9006	-1.1459	0	21.64	324.4	1.30	89.3	1.933	0.61	0.43	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 1 protein contact clash; high strain Δ 21.6
T04 T04	29	5 Front 5	D Reject / artefact	Z21485324 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 294.3 · logP 3.30 · TPSA 75.6	48.3	0.56	1.8991	-1.0767	0	10.55	294.3	3.30	75.6	2.240	0.52	0.41	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes
T04 T04	30	5 Front 5	D Reject / artefact	Z19047271 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.5 · logP 4.25 · TPSA 47.0	48.3	0.61	0.9441	-1.0021	0	14.44	321.5	4.25	47.0	2.690	0.47	0.43	0.83	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 1 protein contact clash; moderate strain Δ 14.4
T04 T04	31	5 Front 5	D Reject / artefact	Z56757587 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 318.1 · logP 4.52 · TPSA 61.6	46.6	0.52	2.8623	-1.1850	0	10.27	318.1	4.52	61.6	2.376	0.40	0.50	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes
T04 T04	32	5 Front 5	D Reject / artefact	Z29325821 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 317.4 · logP 4.02 · TPSA 54.9	45.0	0.69	0.9375	-1.2452	1	17.05	317.4	4.02	54.9	2.204	0.44	0.43	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; moderate strain Δ 17.1
T04 T04	33	6 Front 6	D Reject / artefact	ulfkktlib_3620 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 240.7 · logP -0.29 · TPSA 86.1	50.8	0.65	2.4711	-1.5630	0	24.45	240.7	-0.29	86.1	4.429	0.76	0.39	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 24.4
T04 T04	34	6 Front 6	D Reject / artefact	Z45956756 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 263.3 · logP 3.82 · TPSA 53.4	49.2	0.59	1.6242	-1.1858	0	9.43	263.3	3.82	53.4	2.238	0.55	0.41	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes
T04 T04	35	6 Front 6	D Reject / artefact	OHD_Babesia_38 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 273.7 · logP 3.53 · TPSA 60.9	48.5	0.60	2.4370	-1.3395	0	20.50	273.7	3.53	60.9	2.073	0.55	0.37	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 20.5
T04 T04	36	6 Front 6	D Reject / artefact	ulfkktlib_1142 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 223.2 · logP 1.96 · TPSA 47.3	49.2	0.60	3.1269	-1.5542	0	15.79	223.2	1.96	47.3	2.222	0.55	0.41	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; moderate strain Δ 15.8
T04 T04	37	6 Front 6	D Reject / artefact	TC357 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 264.3 · logP 0.61 · TPSA 85.0	46.4	0.60	2.8243	-1.4921	1	14.86	264.3	0.61	85.0	2.772	0.61	0.53	0.83	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; moderate strain Δ 14.9
T04 T04	38	6 Front 6	D Reject / artefact	Z56776366 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 304.8 · logP 4.52 · TPSA 37.9	44.3	0.50	2.9061	-1.1507	0	11.40	304.8	4.52	37.9	1.909	0.37	0.41	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes
T04 T04	39	6 Front 6	D Reject / artefact	Z21488718 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 294.3 · logP 3.30 · TPSA 75.6	46.3	0.44	3.5067	-1.1173	0	7.27	294.3	3.30	75.6	2.188	0.52	0.47	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes
T04 T04	40	7 Front 7	D Reject / artefact	Z56786752 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 269.2 · logP -1.00 · TPSA 119.3	55.1	0.55	2.4463	-1.1862	0	15.65	269.2	-1.00	119.3	3.794	0.90	0.62	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 15.7
T04 T04	41	7 Front 7	D Reject / artefact	KB_Leish_102 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 309.4 · logP 2.98 · TPSA 49.7	47.4	0.60	1.6225	-1.1087	0	15.11	309.4	2.98	49.7	2.941	0.44	0.50	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; moderate strain Δ 15.1
T04 T04	42	7 Front 7	D Reject / artefact	ulfkktlib_3501 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 232.7 · logP 2.58 · TPSA 50.2	51.1	0.62	3.6926	-1.7536	0	25.17	232.7	2.58	50.2	2.124	0.59	0.56	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 25.2
T04 T04	43	7 Front 7	D Reject / artefact	Z51800409 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 312.4 · logP 2.65 · TPSA 71.2	45.8	0.50	2.2549	-0.9754	0	13.30	312.4	2.65	71.2	2.228	0.47	0.47	0.83	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; moderate strain Δ 13.3
T04 T04	44	7 Front 7	D Reject / artefact	Z115639322 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.8 · logP 3.75 · TPSA 59.1	44.5	0.46	3.1810	-1.0827	0	15.99	324.8	3.75	59.1	2.121	0.44	0.48	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; moderate strain Δ 16.0
T04 T04	45	7 Front 7	D Reject / artefact	ulfkktlib_1318 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 307.4 · logP 2.55 · TPSA 67.2	46.0	0.46	2.9867	-0.9998	0	14.45	307.4	2.55	67.2	2.031	0.44	0.60	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; moderate strain Δ 14.4
T04 T04	46	7 Front 7	D Reject / artefact	Z30200182 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 312.4 · logP 3.07 · TPSA 60.5	43.8	0.44	3.9852	-1.1813	0	9.65	312.4	3.07	60.5	2.483	0.44	0.43	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 9 protein contact clashes
T04 T04	47	8 Front 8	D Reject / artefact	ulfkktlib_350 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 210.3 · logP 0.40 · TPSA 60.3	56.4	0.59	1.9496	-1.3308	0	27.87	210.3	0.40	60.3	4.246	0.71	0.53	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 27.9
T04 T04	48	8 Front 8	D Reject / artefact	Z25107406 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 327.4 · logP 0.36 · TPSA 123.7	47.7	0.57	2.9271	-1.3408	1	18.00	327.4	0.36	123.7	2.702	0.70	0.56	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 8 protein contact clashes; moderate strain Δ 18.0
T04 T04	49	8 Front 8	D Reject / artefact	Z56841578 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 331.5 · logP 1.86 · TPSA 55.4	47.6	0.53	2.5214	-1.1403	0	16.70	331.5	1.86	55.4	2.910	0.59	0.47	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes; moderate strain Δ 16.7
T04 T04	50	8 Front 8	D Reject / artefact	OHD_TC1_72 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 385.7 · logP 2.40 · TPSA 46.4	45.7	0.57	1.9115	-1.0899	0	18.12	385.7	2.40	46.4	4.217	0.47	0.50	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; moderate strain Δ 18.1
T06 T06	1	1 Front 1 (non-dominated)	D Reject / artefact	OHD_TC1_179 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 262.2 · logP 2.55 · TPSA 50.4	57.1	0.81	1.8198	-1.4887	0	7.79	262.2	2.55	50.4	2.275	0.52	0.52	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes
T06 T06	2	1 Front 1 (non-dominated)	D Reject / artefact	Z2737721067 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 282.3 · logP 3.59 · TPSA 78.4	46.9	0.57	3.3582	-1.0631	1	14.54	282.3	3.59	78.4	2.360	0.52	0.75	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 14.5
T06 T06	3	2 Front 2	D Reject / artefact	Z275128596 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 253.3 · logP 0.83 · TPSA 129.6	59.4	0.73	2.8621	-1.4445	0	6.32	253.3	0.83	129.6	2.356	0.58	0.69	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 8 protein contact clashes
T06 T06	4	3 Front 3	D Reject / artefact	OHD_MV-12 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 285.2 · logP 1.17 · TPSA 67.5	61.0	0.72	1.6798	-1.2753	0	7.06	285.2	1.17	67.5	3.787	0.67	0.87	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes
T06 T06	5	3 Front 3	D Reject / artefact	NMT-TY0113 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 245.3 · logP 1.67 · TPSA 60.9	59.0	0.70	2.2302	-1.3400	0	6.20	245.3	1.67	60.9	3.183	0.61	0.78	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes
T06 T06	6	3 Front 3	D Reject / artefact	Z56347248 well-buried hydrophobics, clean safety profile, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 297.7 · logP -0.35 · TPSA 118.4	57.0	0.73	1.8513	-1.3505	0	28.54	297.7	-0.35	118.4	3.212	0.76	0.54	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 28.5
T06 T06	7	4 Front 4	D Reject / artefact	Z48852768 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 283.4 · logP 3.87 · TPSA 43.9	55.6	0.71	0.2637	-1.0468	0	7.12	283.4	3.87	43.9	3.282	0.55	0.58	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 1 protein contact clash
T06 T06	8	4 Front 4	D Reject / artefact	ulfkktlib_3177 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 261.3 · logP 2.16 · TPSA 59.4	54.2	0.63	2.5048	-1.2307	0	13.36	261.3	2.16	59.4	3.090	0.55	0.63	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 13.4
T06 T06	9	4 Front 4	D Reject / artefact	Z1537384907 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.4 · logP 4.36 · TPSA 59.1	28.7	0.47	2.9802	-0.9103	2	7.74	344.4	4.36	59.1	2.458	0.44	0.47	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes
T06 T06	10	5 Front 5	D Reject / artefact	NMT-TY0565 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.3 · logP -0.26 · TPSA 144.0	54.1	0.70	1.6673	-1.2400	0	21.92	281.3	-0.26	144.0	2.509	0.57	0.67	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes; high strain Δ 21.9
T06 T06	11	5 Front 5	D Reject / artefact	CKP-22 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 259.3 · logP 3.66 · TPSA 19.1	50.5	0.54	3.4037	-1.1712	0	8.67	259.3	3.66	19.1	2.842	0.55	0.53	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T06 T06	12	5 Front 5	D Reject / artefact	NMT-TY0353 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 331.2 · logP 3.05 · TPSA 72.2	49.2	0.67	1.5319	-1.1344	0	11.10	331.2	3.05	72.2	1.929	0.41	0.41	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes
T06 T06	13	5 Front 5	D Reject / artefact	OHD_Leishmania_466 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 319.4 · logP 2.43 · TPSA 46.0	42.3	0.41	3.8750	-0.9664	0	7.77	319.4	2.43	46.0	4.228	0.44	0.44	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes
T06 T06	14	6 Front 6	D Reject / artefact	Z87001357 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 251.7 · logP 1.53 · TPSA 80.0	57.9	0.65	3.2298	-1.3827	0	20.79	251.7	1.53	80.0	2.566	0.61	0.83	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 20.8
T06 T06	15	6 Front 6	D Reject / artefact	Z45690049 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 291.3 · logP 2.50 · TPSA 74.8	54.6	0.63	2.2712	-1.1764	0	16.42	291.3	2.50	74.8	2.276	0.55	0.65	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 16.4
T06 T06	16	6 Front 6	D Reject / artefact	Z31121995 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 327.4 · logP 3.56 · TPSA 56.3	48.1	0.56	2.4593	-1.0408	0	10.18	327.4	3.56	56.3	2.856	0.44	0.47	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T06 T06	17	6 Front 6	D Reject / artefact	NMT-TY0368 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 282.3 · logP -0.14 · TPSA 138.2	52.4	0.57	2.2540	-1.1033	0	9.15	282.3	-0.14	138.2	2.537	0.63	0.67	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes
T06 T06	18	6 Front 6	D Reject / artefact	NMT-TY0412 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 278.3 · logP 2.08 · TPSA 81.4	50.4	0.57	2.5818	-1.1428	0	14.53	278.3	2.08	81.4	1.598	0.49	0.63	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 14.5
T06 T06	19	6 Front 6	D Reject / artefact	NMT-TY0348 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 297.2 · logP 2.65 · TPSA 72.2	51.3	0.69	1.3861	-1.2562	0	19.66	297.2	2.65	72.2	2.132	0.52	0.53	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; moderate strain Δ 19.7
T06 T06	20	6 Front 6	D Reject / artefact	CKP-36 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 260.3 · logP 3.05 · TPSA 32.0	49.9	0.52	3.1857	-1.1199	0	8.54	260.3	3.05	32.0	3.036	0.55	0.53	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T06 T06	21	6 Front 6	D Reject / artefact	Z31223999 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 329.5 · logP 5.03 · TPSA 37.8	38.8	0.64	1.8894	-1.1040	1	12.75	329.5	5.03	37.8	2.325	0.25	0.47	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 12.8
T06 T06	22	7 Front 7	D Reject / artefact	Z57932547 well-buried hydrophobics, native-like contacts, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 218.3 · logP -0.74 · TPSA 79.2	59.6	0.65	3.3474	-1.4041	0	22.67	218.3	-0.74	79.2	3.306	0.81	0.77	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 22.7
T06 T06	23	7 Front 7	D Reject / artefact	NMT-TY0823 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	58.7	0.65	2.2648	-1.2150	0	28.72	280.3	0.02	150.0	2.259	0.63	0.93	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 28.7
T06 T06	24	7 Front 7	D Reject / artefact	OHD_Leishmania_93 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 288.3 · logP -0.67 · TPSA 63.4	54.3	0.55	1.8113	-0.9571	0	11.93	288.3	-0.67	63.4	5.289	0.84	0.63	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes
T06 T06	25	7 Front 7	D Reject / artefact	Z89313660 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 351.8 · logP 1.45 · TPSA 78.8	49.5	0.48	4.0964	-1.0503	0	19.54	351.8	1.45	78.8	2.783	0.64	0.44	0.89	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 19.5
T06 T06	26	7 Front 7	D Reject / artefact	NMT-TY0411 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 313.4 · logP 0.81 · TPSA 147.1	50.4	0.61	2.8686	-1.2184	0	17.61	313.4	0.81	147.1	2.829	0.45	0.73	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 17.6
T06 T06	27	7 Front 7	D Reject / artefact	OHD_DCM_15 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 295.4 · logP 1.75 · TPSA 37.6	40.2	0.26	4.3630	-0.8083	0	9.13	295.4	1.75	37.6	5.569	0.61	0.49	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes
T06 T06	28	7 Front 7	D Reject / artefact	OHD_TC1_72 Hydrophobic burial looks adequate: 6% exposed (1/17 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 385.7 · logP 2.40 · TPSA 46.4	40.0	0.61	2.3062	-1.0974	1	15.53	385.7	2.40	46.4	4.217	0.47	0.50	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; moderate strain Δ 15.5
T06 T06	29	7 Front 7	D Reject / artefact	Z25403962 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.4 · logP 4.45 · TPSA 61.6	38.0	0.51	3.1902	-1.0198	1	16.84	324.4	4.45	61.6	2.028	0.37	0.50	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 16.8
T06 T06	30	8 Front 8	D Reject / artefact	Z2235799010 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 241.3 · logP 1.56 · TPSA 63.7	53.6	0.64	1.8394	-1.1560	0	23.42	241.3	1.56	63.7	3.584	0.58	0.67	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 23.4
T06 T06	31	8 Front 8	D Reject / artefact	Z56776366 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 304.8 · logP 4.52 · TPSA 37.9	48.6	0.53	2.9039	-1.0997	0	15.19	304.8	4.52	37.9	1.909	0.37	0.64	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 15.2
T06 T06	32	8 Front 8	D Reject / artefact	OHD_Leishmania_416 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 272.3 · logP 4.17 · TPSA 37.3	45.8	0.33	4.8616	-1.0022	0	10.06	272.3	4.17	37.3	2.223	0.55	0.58	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 11 protein contact clashes
T06 T06	33	8 Front 8	D Reject / artefact	TC551 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 352.4 · logP 0.38 · TPSA 139.9	45.1	0.58	2.1865	-1.0186	1	11.91	352.4	0.38	139.9	3.526	0.66	0.65	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T06 T06	34	8 Front 8	D Reject / artefact	Z363947306 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 353.8 · logP 4.22 · TPSA 59.2	44.7	0.53	2.5128	-0.9679	0	10.79	353.8	4.22	59.2	2.569	0.25	0.50	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes
T06 T06	35	8 Front 8	D Reject / artefact	Z48851593 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 315.4 · logP 3.72 · TPSA 53.2	48.6	0.59	1.3338	-0.9921	0	12.67	315.4	3.72	53.2	3.688	0.44	0.57	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; moderate strain Δ 12.7
T06 T06	36	8 Front 8	D Reject / artefact	NMT-TY0409 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 313.4 · logP 0.81 · TPSA 147.1	49.1	0.59	2.4431	-1.1543	0	16.41	313.4	0.81	147.1	2.765	0.45	0.69	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 16.4
T06 T06	37	8 Front 8	D Reject / artefact	Z2315576259 Hydrophobic burial looks adequate: 10% exposed (2/21 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 292.4 · logP 3.46 · TPSA 4.4	33.6	0.64	0.4899	-0.9830	2	10.88	292.4	3.46	4.4	3.865	0.59	0.50	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes
T06 T06	38	8 Front 8	D Reject / artefact	ulfkktlib_1301 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.8 · logP 3.30 · TPSA 76.4	31.6	0.59	1.3382	-0.9499	2	13.03	337.8	3.30	76.4	2.338	0.44	0.50	0.90	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; moderate strain Δ 13.0
T06 T06	39	9 Front 9	D Reject / artefact	OHD_MV-11 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 245.3 · logP 1.29 · TPSA 77.5	55.3	0.61	2.2170	-1.1778	0	21.47	245.3	1.29	77.5	3.163	0.64	0.79	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 21.5
T06 T06	40	9 Front 9	D Reject / artefact	Z56786752 native-like contacts, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 269.2 · logP -1.00 · TPSA 119.3	49.4	0.57	2.3037	-1.0810	1	17.18	269.2	-1.00	119.3	3.794	0.90	0.75	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; moderate strain Δ 17.2
T06 T06	41	9 Front 9	D Reject / artefact	OHD_TC1_122 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 241.3 · logP 0.85 · TPSA 69.0	49.5	0.51	3.8830	-1.2477	0	16.90	241.3	0.85	69.0	4.636	0.64	0.64	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 16.9
T06 T06	42	9 Front 9	D Reject / artefact	Z1501480416 well-buried hydrophobics, clean safety profile, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 295.7 · logP 0.13 · TPSA 118.7	54.1	0.63	2.6641	-1.2927	0	28.71	295.7	0.13	118.7	3.175	0.76	0.53	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 28.7
T06 T06	43	9 Front 9	D Reject / artefact	ulfkktlib_3902 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 259.4 · logP 1.01 · TPSA 66.3	48.5	0.55	2.9674	-1.1377	0	23.11	259.4	1.01	66.3	4.106	0.61	0.66	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 23.1
T06 T06	44	9 Front 9	D Reject / artefact	OHD_TC2_69 native-like contacts, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 282.3 · logP -1.68 · TPSA 111.0	49.1	0.64	1.2774	-1.0596	1	27.98	282.3	-1.68	111.0	3.939	0.87	0.74	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 1 protein contact clash; high strain Δ 28.0
T06 T06	45	9 Front 9	D Reject / artefact	Z2940609369 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 271.3 · logP 2.23 · TPSA 72.7	46.5	0.39	5.1640	-1.1849	0	10.73	271.3	2.23	72.7	2.818	0.55	0.58	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 13 protein contact clashes
T06 T06	46	9 Front 9	D Reject / artefact	NMT-TY0555 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.3 · logP -0.68 · TPSA 170.0	51.6	0.53	2.9125	-1.0945	0	22.25	296.3	-0.68	170.0	2.520	0.66	0.71	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 22.3
T06 T06	47	9 Front 9	D Reject / artefact	KB_HAT_150 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 329.8 · logP 3.78 · TPSA 58.6	44.6	0.45	3.4800	-1.0224	0	14.80	329.8	3.78	58.6	2.389	0.44	0.44	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 14.8
T06 T06	48	9 Front 9	D Reject / artefact	Z26190985 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 345.4 · logP 1.28 · TPSA 95.6	42.6	0.59	2.1231	-1.0081	1	22.81	345.4	1.28	95.6	2.502	0.64	0.43	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash; high strain Δ 22.8
T06 T06	49	10 Front 10	D Reject / artefact	NMT-TY0404 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 298.3 · logP 1.23 · TPSA 121.1	52.3	0.59	2.2601	-1.1177	0	25.92	298.3	1.23	121.1	2.525	0.58	0.66	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 25.9
T06 T06	50	10 Front 10	D Reject / artefact	NMT-TY0822 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.3 · logP -0.26 · TPSA 144.0	54.6	0.53	3.3374	-1.1914	0	21.04	281.3	-0.26	144.0	2.358	0.63	0.87	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 21.0
T07 T07	1	1 Front 1 (non-dominated)	D Reject / artefact	Z1255449978 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 183.2 · logP 0.35 · TPSA 72.7	63.3	0.92	0.0508	-2.5314	0	9.26	183.2	0.35	72.7	2.652	0.68	0.61	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes
T07 T07	2	1 Front 1 (non-dominated)	D Reject / artefact	Z57171806 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 250.3 · logP 2.89 · TPSA 45.1	53.6	0.76	0.4648	-1.5677	0	10.41	250.3	2.89	45.1	3.288	0.49	0.56	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes
T07 T07	3	1 Front 1 (non-dominated)	D Reject / artefact	Z862180660 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 244.3 · logP 3.13 · TPSA 47.3	53.6	0.65	2.2007	-1.7459	0	6.15	244.3	3.13	47.3	1.704	0.52	0.58	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes
T07 T07	4	1 Front 1 (non-dominated)	D Reject / artefact	OHD_Babesia_38 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 274.7 · logP 2.95 · TPSA 62.2	53.5	0.61	2.9670	-1.5379	0	17.36	274.7	2.95	62.2	3.299	0.55	0.58	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; very favorable intra outlier; moderate strain Δ 17.4
T07 T07	5	2 Front 2	D Reject / artefact	TC287 strong docking, well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 235.3 · logP -0.33 · TPSA 98.8	60.8	0.83	-0.1464	-1.9073	0	16.74	235.3	-0.33	98.8	3.110	0.76	0.60	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 1 protein contact clash; moderate strain Δ 16.7
T07 T07	6	2 Front 2	D Reject / artefact	Z275128596 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 254.3 · logP 0.25 · TPSA 130.9	60.1	0.70	1.5168	-1.7096	0	8.25	254.3	0.25	130.9	3.362	0.70	0.76	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T07 T07	7	2 Front 2	D Reject / artefact	Z18484173 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.4 · logP 1.63 · TPSA 98.5	57.6	0.56	2.6000	-1.4193	0	20.45	324.4	1.63	98.5	2.313	0.58	0.47	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 4 clashes; 8 protein contact clashes; high strain Δ 20.4
T07 T07	8	2 Front 2	D Reject / artefact	OHD_TB2022_42 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 295.3 · logP 2.41 · TPSA 99.1	57.0	0.71	1.3899	-1.6050	0	13.56	295.3	2.41	99.1	2.022	0.52	0.71	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 13.6
T07 T07	9	2 Front 2	C Suspicious	Z18451981 native-like contacts, reasonable synthesis profile recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 364.5 · logP 3.62 · TPSA 73.8	53.5	0.61	1.4617	-1.3250	1	13.19	364.5	3.62	73.8	2.527	0.44	0.69	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	8 protein contact clashes; moderate strain Δ 13.2
T07 T07	10	2 Front 2	D Reject / artefact	OHD_TB2022_44 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 335.2 · logP 3.13 · TPSA 91.1	55.1	0.76	1.1348	-1.7301	0	12.41	335.2	3.13	91.1	3.002	0.41	0.71	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; moderate strain Δ 12.4
T07 T07	11	3 Front 3	D Reject / artefact	Z1162463429 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 242.2 · logP -1.51 · TPSA 104.5	60.5	0.71	1.2903	-1.7909	0	14.94	242.2	-1.51	104.5	3.376	0.90	0.60	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes; moderate strain Δ 14.9
T07 T07	12	3 Front 3	D Reject / artefact	Z56821608 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 314.2 · logP 1.71 · TPSA 74.1	57.4	0.70	1.6027	-1.8014	0	9.75	314.2	1.71	74.1	2.766	0.61	0.64	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes
T07 T07	13	3 Front 3	D Reject / artefact	Z45956789 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.2 · logP 4.87 · TPSA 33.1	53.3	0.64	1.7513	-1.5518	0	6.30	326.2	4.87	33.1	2.252	0.48	0.58	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T07 T07	14	3 Front 3	D Reject / artefact	OHD_TB2022_43 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.4 · logP 1.83 · TPSA 100.3	55.8	0.70	1.7973	-1.6725	0	14.88	296.4	1.83	100.3	2.996	0.52	0.72	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 14.9
T07 T07	15	3 Front 3	D Reject / artefact	KB_HAT_118 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 347.8 · logP 1.11 · TPSA 109.5	51.4	0.50	3.6215	-1.3349	0	10.99	347.8	1.11	109.5	3.790	0.61	0.67	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes
T07 T07	16	3 Front 3	D Reject / artefact	Z1515385085 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 249.7 · logP 1.94 · TPSA 79.1	47.5	0.60	2.5453	-1.7253	1	7.09	249.7	1.94	79.1	3.321	0.55	0.66	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes
T07 T07	17	3 Front 3	D Reject / artefact	CKP-28 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 299.4 · logP 4.33 · TPSA 43.8	44.8	0.60	2.1746	-1.4028	1	5.66	299.4	4.33	43.8	1.911	0.49	0.54	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes
T07 T07	18	3 Front 3	D Reject / artefact	OHD_ACDS_23 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 276.4 · logP 3.02 · TPSA 59.2	43.4	0.65	1.4553	-1.4551	2	7.29	276.4	3.02	59.2	2.641	0.55	0.64	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T07 T07	19	4 Front 4	D Reject / artefact	OHD_ACDS_25 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 345.3 · logP 4.33 · TPSA 59.2	54.1	0.69	1.2163	-1.4712	0	8.92	345.3	4.33	59.2	2.872	0.44	0.66	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes
T07 T07	20	4 Front 4	D Reject / artefact	Z57205386 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 287.2 · logP 4.56 · TPSA 40.5	54.8	0.70	1.8461	-1.9397	0	12.72	287.2	4.56	40.5	2.219	0.51	0.60	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 12.7
T07 T07	21	4 Front 4	D Reject / artefact	OHD_Leishmania_416 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 272.3 · logP 4.17 · TPSA 37.3	47.9	0.42	3.7822	-1.2437	0	9.55	272.3	4.17	37.3	2.223	0.55	0.53	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes
T07 T07	22	4 Front 4	D Reject / artefact	Z109088640 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.4 · logP 3.87 · TPSA 55.4	44.6	0.52	2.9786	-1.2636	1	9.69	325.4	3.87	55.4	1.947	0.44	0.63	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T07 T07	23	4 Front 4	D Reject / artefact	OHD_ACDS_26 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 434.2 · logP 4.55 · TPSA 59.2	49.3	0.70	1.3024	-1.5169	0	9.63	434.2	4.55	59.2	2.985	0.18	0.66	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T07 T07	24	5 Front 5	D Reject / artefact	NMT-TY0566 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	53.8	0.69	1.2807	-1.6252	0	17.24	280.3	0.02	150.0	2.318	0.57	0.66	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; moderate strain Δ 17.2
T07 T07	25	5 Front 5	D Reject / artefact	OHD_Leishmania_486 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 240.3 · logP 1.43 · TPSA 67.7	51.9	0.69	1.4958	-1.7519	0	24.09	240.3	1.43	67.7	3.602	0.61	0.51	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 24.1
T07 T07	26	5 Front 5	D Reject / artefact	Z48852768 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 283.4 · logP 3.87 · TPSA 43.9	50.1	0.59	2.1878	-1.4876	0	8.30	283.4	3.87	43.9	3.282	0.55	0.46	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 8 protein contact clashes
T07 T07	27	5 Front 5	D Reject / artefact	Z239122898 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 248.3 · logP 2.07 · TPSA 72.2	51.1	0.65	2.0443	-1.8537	0	10.76	248.3	2.07	72.2	1.609	0.52	0.54	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes
T07 T07	28	5 Front 5	D Reject / artefact	KB_Leish_127 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 355.5 · logP 4.11 · TPSA 74.8	48.1	0.62	1.0849	-1.1631	0	10.01	355.5	4.11	74.8	2.268	0.25	0.58	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes
T07 T07	29	5 Front 5	D Reject / artefact	Z274534584 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 365.4 · logP 1.83 · TPSA 82.3	48.2	0.66	1.1941	-1.2713	1	14.62	365.4	1.83	82.3	2.160	0.55	0.57	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; moderate strain Δ 14.6
T07 T07	30	5 Front 5	D Reject / artefact	OHD_TC1_32 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 236.3 · logP 2.51 · TPSA 77.8	46.9	0.70	1.2106	-1.7380	1	18.64	236.3	2.51	77.8	2.673	0.55	0.52	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; moderate strain Δ 18.6
T07 T07	31	5 Front 5	D Reject / artefact	Z49539235 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.2 · logP 3.01 · TPSA 70.4	51.1	0.62	1.3449	-1.3343	0	16.54	321.2	3.01	70.4	2.368	0.47	0.54	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; moderate strain Δ 16.5
T07 T07	32	5 Front 5	D Reject / artefact	CKP-29 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 274.3 · logP 3.24 · TPSA 45.1	44.4	0.65	1.6661	-1.4906	1	11.17	274.3	3.24	45.1	2.936	0.49	0.56	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T07 T07	33	6 Front 6	D Reject / artefact	Z1515383340 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 244.2 · logP -3.17 · TPSA 143.7	55.5	0.67	1.9425	-1.8158	0	25.22	244.2	-3.17	143.7	3.687	0.77	0.61	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 25.2
T07 T07	34	6 Front 6	D Reject / artefact	OHD_TB2021_14 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 329.2 · logP 0.26 · TPSA 105.9	53.5	0.65	1.5470	-1.5335	0	25.05	329.2	0.26	105.9	4.160	0.76	0.56	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; high strain Δ 25.1
T07 T07	35	6 Front 6	D Reject / artefact	TC345 well-buried hydrophobics, clean safety profile, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 222.2 · logP -0.19 · TPSA 107.0	56.0	0.68	1.7283	-1.8675	0	23.33	222.2	-0.19	107.0	3.167	0.76	0.62	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 23.3
T07 T07	36	6 Front 6	D Reject / artefact	Z57199209 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 266.3 · logP 2.44 · TPSA 72.2	53.1	0.62	2.2951	-1.6749	0	7.87	266.3	2.44	72.2	1.696	0.59	0.47	0.83	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes
T07 T07	37	6 Front 6	D Reject / artefact	NMT-TY0342 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.8 · logP 2.40 · TPSA 72.2	50.9	0.63	2.0719	-1.5884	0	20.72	296.8	2.40	72.2	1.783	0.52	0.60	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 20.7
T07 T07	38	6 Front 6	D Reject / artefact	OHD_TB2020_25 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 276.4 · logP 0.83 · TPSA 41.3	46.7	0.68	1.0143	-1.5500	1	20.67	276.4	0.83	41.3	5.068	0.64	0.67	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; high strain Δ 20.7
T07 T07	39	6 Front 6	D Reject / artefact	Z275164792 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.2 · logP 2.63 · TPSA 64.3	47.4	0.55	2.8866	-1.5311	0	12.31	321.2	2.63	64.3	1.801	0.41	0.58	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 12.3
T07 T07	40	6 Front 6	D Reject / artefact	KB_Leish_95 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.8 · logP 4.08 · TPSA 59.9	46.4	0.49	3.8512	-1.4501	0	10.87	326.8	4.08	59.9	2.215	0.44	0.45	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes
T07 T07	41	6 Front 6	D Reject / artefact	Z44089721 Hydrophobic burial looks adequate: 5% exposed (1/19 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 291.4 · logP 2.08 · TPSA 37.6	45.0	0.63	1.3856	-1.3794	1	15.63	291.4	2.08	37.6	3.756	0.55	0.56	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; moderate strain Δ 15.6
T07 T07	42	6 Front 6	D Reject / artefact	OHD_TC1_28 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 251.4 · logP 3.55 · TPSA 52.5	41.6	0.64	1.5729	-1.5734	2	21.69	251.4	3.55	52.5	1.885	0.55	0.68	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 21.7
T07 T07	43	7 Front 7	D Reject / artefact	Z57745202 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 239.3 · logP 2.01 · TPSA 66.5	53.2	0.62	1.8692	-1.6311	0	13.67	239.3	2.01	66.5	2.243	0.55	0.66	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 13.7
T07 T07	44	7 Front 7	D Reject / artefact	NMT-TY0822 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.3 · logP -0.26 · TPSA 144.0	53.9	0.64	1.9937	-1.6322	0	25.34	281.3	-0.26	144.0	2.358	0.63	0.67	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 25.3
T07 T07	45	7 Front 7	D Reject / artefact	Z49547116 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.1 · logP 2.86 · TPSA 74.6	50.9	0.60	2.0024	-1.4040	0	18.06	310.1	2.86	74.6	2.236	0.47	0.56	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 18.1
T07 T07	46	7 Front 7	D Reject / artefact	Z57281539 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 300.7 · logP 4.12 · TPSA 69.1	50.1	0.58	1.8568	-1.3031	0	14.07	300.7	4.12	69.1	2.330	0.44	0.58	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 14.1
T07 T07	47	7 Front 7	D Reject / artefact	ulfkktlib_1321 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.8 · logP 2.79 · TPSA 66.9	49.2	0.57	2.6462	-1.2628	0	19.02	341.8	2.79	66.9	2.171	0.44	0.52	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 19.0
T07 T07	48	7 Front 7	D Reject / artefact	KB_Leish_102 Hydrophobic burial looks adequate: 6% exposed (1/18 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.4 · logP 1.57 · TPSA 50.9	45.1	0.62	1.3916	-1.3046	1	19.43	310.4	1.57	50.9	4.564	0.61	0.64	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes; moderate strain Δ 19.4
T07 T07	49	7 Front 7	D Reject / artefact	NMT-TY0555 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.3 · logP -0.68 · TPSA 170.0	53.5	0.64	1.7652	-1.5447	0	28.83	296.3	-0.68	170.0	2.520	0.66	0.79	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 28.8
T07 T07	50	8 Front 8	D Reject / artefact	ulfkktlib_3079 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 254.2 · logP 2.44 · TPSA 85.3	50.0	0.55	3.2557	-1.6542	0	12.73	254.2	2.44	85.3	2.163	0.52	0.53	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 12.7
T08 T08	1	1 Front 1 (non-dominated)	D Reject / artefact	Z275128596 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 254.3 · logP 0.25 · TPSA 130.9	64.0	0.85	1.3243	-1.6544	0	8.27	254.3	0.25	130.9	3.362	0.70	0.76	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes
T08 T08	2	1 Front 1 (non-dominated)	D Reject / artefact	KB_HAT_106 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 327.4 · logP 1.58 · TPSA 112.8	57.6	0.71	2.5948	-1.2639	0	23.55	327.4	1.58	112.8	3.395	0.61	0.62	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; very favorable intra outlier; high strain Δ 23.6
T08 T08	3	1 Front 1 (non-dominated)	D Reject / artefact	Z45800144 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 307.4 · logP 3.76 · TPSA 37.0	51.6	0.73	1.6291	-1.3633	1	9.56	307.4	3.76	37.0	1.895	0.38	0.69	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes
T08 T08	4	2 Front 2	D Reject / artefact	OHD_TB2022_42 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.4 · logP 1.83 · TPSA 100.3	58.1	0.81	1.7291	-1.6180	0	22.19	296.4	1.83	100.3	3.035	0.52	0.75	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; high strain Δ 22.2
T08 T08	5	2 Front 2	D Reject / artefact	Z1431036083 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 284.8 · logP 3.48 · TPSA 63.8	56.0	0.73	2.5098	-1.6294	0	8.49	284.8	3.48	63.8	1.821	0.55	0.51	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes
T08 T08	6	2 Front 2	D Reject / artefact	OHD_TB2022_44 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 334.2 · logP 3.71 · TPSA 89.8	56.6	0.80	1.9231	-1.6432	0	16.85	334.2	3.71	89.8	2.137	0.41	0.71	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; moderate strain Δ 16.9
T08 T08	7	2 Front 2	D Reject / artefact	Z31195311 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 309.4 · logP 4.74 · TPSA 37.8	50.5	0.66	2.4829	-1.3934	0	10.26	309.4	4.74	37.8	2.614	0.37	0.52	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T08 T08	8	2 Front 2	D Reject / artefact	OHD_TB2022_43 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.4 · logP 1.83 · TPSA 100.3	57.3	0.76	2.5360	-1.6367	0	17.39	296.4	1.83	100.3	2.996	0.52	0.73	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 17.4
T08 T08	9	2 Front 2	D Reject / artefact	OHD_TB2021_76 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 304.4 · logP 1.48 · TPSA 72.3	49.4	0.52	4.0616	-1.3243	1	8.70	304.4	1.48	72.3	3.385	0.64	0.59	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes
T08 T08	10	2 Front 2	D Reject / artefact	KB_Leish_37 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 302.4 · logP 2.74 · TPSA 92.0	50.5	0.61	3.5837	-1.4526	0	9.01	302.4	2.74	92.0	3.097	0.41	0.62	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 6 protein contact clashes
T08 T08	11	2 Front 2	D Reject / artefact	CKP-28 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 300.4 · logP 3.75 · TPSA 45.1	48.8	0.75	1.8164	-1.4375	1	11.16	300.4	3.75	45.1	2.740	0.38	0.55	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes
T08 T08	12	2 Front 2	D Reject / artefact	Z1213671382 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 308.3 · logP 3.05 · TPSA 90.9	48.4	0.69	2.7122	-1.4580	2	9.86	308.3	3.05	90.9	2.369	0.41	0.55	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes
T08 T08	13	2 Front 2	D Reject / artefact	OHD_ACDS_26 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 433.1 · logP 5.26 · TPSA 57.6	47.5	0.71	2.2504	-1.4434	0	10.17	433.1	5.26	57.6	2.594	0.03	0.66	0.41	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T08 T08	14	3 Front 3	D Reject / artefact	OHD_TB2021_17 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 268.2 · logP -0.40 · TPSA 106.4	57.4	0.76	2.0246	-1.5809	1	20.28	268.2	-0.40	106.4	3.913	0.76	0.69	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 20.3
T08 T08	15	3 Front 3	D Reject / artefact	Z56891526 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 279.3 · logP 1.39 · TPSA 90.3	55.3	0.72	1.6338	-1.4469	0	25.95	279.3	1.39	90.3	3.061	0.64	0.63	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 3 protein contact clashes; high strain Δ 26.0
T08 T08	16	3 Front 3	D Reject / artefact	NMT-TY0772 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	56.2	0.79	2.6662	-1.8551	0	21.72	280.3	0.02	150.0	2.327	0.57	0.74	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 21.7
T08 T08	17	3 Front 3	D Reject / artefact	ulfkktlib_3082 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 273.2 · logP 0.90 · TPSA 128.4	53.5	0.65	4.0690	-1.6833	1	18.21	273.2	0.90	128.4	2.292	0.61	0.64	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 9 protein contact clashes; moderate strain Δ 18.2
T08 T08	18	3 Front 3	D Reject / artefact	OHD_MAC_40 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 287.7 · logP 2.10 · TPSA 101.6	51.4	0.70	3.5221	-1.7869	0	22.44	287.7	2.10	101.6	2.452	0.46	0.72	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 22.4
T08 T08	19	3 Front 3	D Reject / artefact	NMT-TY0566 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.3 · logP -0.56 · TPSA 151.3	54.5	0.69	3.1423	-1.6518	0	20.60	281.3	-0.56	151.3	3.283	0.62	0.77	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 20.6
T08 T08	20	3 Front 3	D Reject / artefact	KB_chagas_164 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.4 · logP 1.85 · TPSA 108.1	48.9	0.65	2.4773	-1.3265	2	13.98	338.4	1.85	108.1	3.506	0.55	0.66	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 14.0
T08 T08	21	3 Front 3	D Reject / artefact	OHD_Leishmania_466 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 319.4 · logP 2.43 · TPSA 46.0	45.8	0.55	3.5159	-1.2965	0	9.43	319.4	2.43	46.0	4.228	0.44	0.44	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes
T08 T08	22	3 Front 3	D Reject / artefact	OHD_TB2022_41 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.4 · logP 1.84 · TPSA 109.6	53.3	0.69	3.0442	-1.5112	0	29.49	326.4	1.84	109.6	3.016	0.55	0.62	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 29.5
T08 T08	23	3 Front 3	D Reject / artefact	KB_chagas_8 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.4 · logP 4.33 · TPSA 58.0	44.9	0.66	2.1314	-1.2913	2	15.03	350.4	4.33	58.0	2.767	0.25	0.66	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 6 protein contact clashes; moderate strain Δ 15.0
T08 T08	24	3 Front 3	D Reject / artefact	CKP-29 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 274.3 · logP 3.24 · TPSA 45.1	50.6	0.62	3.5218	-1.5075	0	11.62	274.3	3.24	45.1	2.936	0.49	0.66	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes
T08 T08	25	3 Front 3	D Reject / artefact	OHD_TB2022_45 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.4 · logP 1.15 · TPSA 117.4	36.5	0.64	3.5478	-1.4939	8	13.16	324.4	1.15	117.4	2.769	0.61	0.60	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 13.2
T08 T08	26	3 Front 3	D Reject / artefact	OHD_TB2021_105 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 340.5 · logP 3.58 · TPSA 46.1	36.4	0.70	2.2954	-1.4049	7	15.72	340.5	3.58	46.1	3.199	0.44	0.60	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 15.7
T08 T08	27	4 Front 4	D Reject / artefact	Z1521553711 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 306.8 · logP 1.71 · TPSA 77.3	53.6	0.69	2.5444	-1.5432	0	22.43	306.8	1.71	77.3	3.937	0.55	0.76	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 22.4
T08 T08	28	4 Front 4	D Reject / artefact	OHD_TB2022_20 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 399.5 · logP 2.84 · TPSA 123.9	51.9	0.59	3.1858	-1.2315	0	13.49	399.5	2.84	123.9	2.489	0.37	0.81	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 3 protein contact clashes; moderate strain Δ 13.5
T08 T08	29	4 Front 4	D Reject / artefact	OHD_TB2021_104 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.5 · logP 3.19 · TPSA 46.1	48.4	0.67	2.5740	-1.4465	1	18.55	326.5	3.19	46.1	3.212	0.44	0.59	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 18.6
T08 T08	30	4 Front 4	D Reject / artefact	KB_Leish_95 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.8 · logP 4.08 · TPSA 59.9	49.8	0.61	3.1584	-1.3915	0	12.35	326.8	4.08	59.9	2.215	0.44	0.49	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; moderate strain Δ 12.4
T08 T08	31	4 Front 4	D Reject / artefact	OHD_Babesia_59 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 371.4 · logP 2.53 · TPSA 103.8	47.9	0.54	4.2222	-1.3786	0	10.55	371.4	2.53	103.8	2.915	0.41	0.57	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes
T08 T08	32	4 Front 4	D Reject / artefact	OHD_MAC_78 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 283.3 · logP 1.46 · TPSA 110.9	51.4	0.65	3.6318	-1.6049	0	23.12	283.3	1.46	110.9	2.348	0.55	0.65	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 23.1
T08 T08	33	4 Front 4	D Reject / artefact	OHD_Leishmania_346 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 401.7 · logP 4.42 · TPSA 66.4	45.4	0.61	3.0989	-1.3806	0	16.19	401.7	4.42	66.4	2.567	0.18	0.57	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 16.2
T08 T08	34	4 Front 4	D Reject / artefact	KB_Leish_36 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.5 · logP 2.08 · TPSA 108.1	47.3	0.66	2.5695	-1.3193	2	18.00	350.5	2.08	108.1	3.977	0.41	0.77	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 18.0
T08 T08	35	4 Front 4	D Reject / artefact	TC426 Hydrophobic burial looks adequate: 29% exposed (5/17 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 352.4 · logP 0.38 · TPSA 139.9	42.7	0.61	2.7169	-1.2653	5	14.79	352.4	0.38	139.9	3.600	0.66	0.63	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 14.8
T08 T08	36	5 Front 5	D Reject / artefact	Z57176222 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 302.2 · logP 1.99 · TPSA 131.4	51.2	0.55	3.3930	-1.3051	0	14.94	302.2	1.99	131.4	2.545	0.45	0.72	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; moderate strain Δ 14.9
T08 T08	37	5 Front 5	D Reject / artefact	Z57100312 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 320.4 · logP 2.52 · TPSA 90.4	49.8	0.59	2.5906	-1.2364	0	16.31	320.4	2.52	90.4	2.508	0.41	0.63	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 16.3
T08 T08	38	5 Front 5	D Reject / artefact	Z56811143 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 423.9 · logP 3.53 · TPSA 75.3	48.4	0.53	3.4005	-1.1844	0	14.55	423.9	3.53	75.3	2.288	0.37	0.64	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 8 protein contact clashes; moderate strain Δ 14.5
T08 T08	39	5 Front 5	D Reject / artefact	OHD_Leishmania_131 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 392.5 · logP 1.85 · TPSA 127.1	52.6	0.62	2.8455	-1.2302	0	32.24	392.5	1.85	127.1	2.529	0.52	0.76	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 1 protein contact clash; high strain Δ 32.2
T08 T08	40	5 Front 5	D Reject / artefact	MK65 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.5 · logP 4.01 · TPSA 79.4	47.9	0.64	2.8627	-1.4650	1	27.28	338.5	4.01	79.4	3.189	0.52	0.58	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes; high strain Δ 27.3
T08 T08	41	5 Front 5	D Reject / artefact	KB_chagas_121 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 309.4 · logP 3.18 · TPSA 54.9	46.2	0.60	3.0025	-1.4340	1	15.53	309.4	3.18	54.9	1.908	0.44	0.48	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 15.5
T08 T08	42	5 Front 5	D Reject / artefact	KB_HAT_169 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 425.5 · logP 3.31 · TPSA 108.1	43.9	0.44	4.2275	-1.0913	1	14.16	425.5	3.31	108.1	2.209	0.41	0.60	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 9 protein contact clashes; moderate strain Δ 14.2
T08 T08	43	5 Front 5	D Reject / artefact	OHD_Leishmania_376 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.5 · logP 2.08 · TPSA 108.1	44.6	0.59	2.6704	-1.1933	2	14.33	350.5	2.08	108.1	3.997	0.41	0.67	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 14.3
T08 T08	44	6 Front 6	D Reject / artefact	KB_Leish_184 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 322.4 · logP 1.69 · TPSA 103.2	48.1	0.48	4.8149	-1.3702	0	17.17	322.4	1.69	103.2	2.471	0.55	0.52	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 10 protein contact clashes; moderate strain Δ 17.2
T08 T08	45	6 Front 6	D Reject / artefact	NMT-TY0562 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 323.4 · logP -0.18 · TPSA 154.3	52.8	0.59	3.6014	-1.4617	0	26.93	323.4	-0.18	154.3	3.050	0.63	0.71	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 26.9
T08 T08	46	6 Front 6	D Reject / artefact	ulfkktlib_1134 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.4 · logP 3.57 · TPSA 69.6	45.2	0.43	4.5154	-1.1885	0	12.97	341.4	3.57	69.6	2.730	0.44	0.57	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 10 protein contact clashes; moderate strain Δ 13.0
T08 T08	47	6 Front 6	D Reject / artefact	OHD_Babesia_62 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.8 · logP 2.50 · TPSA 109.6	49.1	0.58	3.9236	-1.4100	0	22.08	360.8	2.50	109.6	3.216	0.41	0.68	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 22.1
T08 T08	48	6 Front 6	D Reject / artefact	OHD_ACDS_29 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.4 · logP 2.77 · TPSA 106.8	46.0	0.53	3.6336	-1.2817	1	15.49	326.4	2.77	106.8	3.078	0.41	0.72	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 15.5
T08 T08	49	6 Front 6	D Reject / artefact	Z29395300 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 328.4 · logP 2.00 · TPSA 84.8	43.5	0.63	3.4116	-1.5111	2	30.87	328.4	2.00	84.8	3.858	0.52	0.51	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 30.9
T08 T08	50	6 Front 6	D Reject / artefact	Z31122016 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 375.5 · logP 4.61 · TPSA 56.3	42.4	0.51	3.8377	-1.2780	0	13.92	375.5	4.61	56.3	2.802	0.18	0.57	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 13.9
T09 T09	1	1 Front 1 (non-dominated)	D Reject / artefact	NMT-TY0169 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 248.3 · logP 1.12 · TPSA 89.8	63.2	0.86	1.4971	-1.6001	0	7.52	248.3	1.12	89.8	2.326	0.64	0.56	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T09 T09	2	1 Front 1 (non-dominated)	D Reject / artefact	Z1259157949 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 221.7 · logP 2.44 · TPSA 43.4	62.7	0.92	0.6181	-1.6776	0	6.44	221.7	2.44	43.4	3.431	0.59	0.58	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes
T09 T09	3	1 Front 1 (non-dominated)	D Reject / artefact	Z1431039903 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 251.3 · logP 2.24 · TPSA 65.1	59.4	0.80	2.0412	-1.4830	0	6.58	251.3	2.24	65.1	2.896	0.55	0.55	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T09 T09	4	1 Front 1 (non-dominated)	D Reject / artefact	Z57281539 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 300.7 · logP 4.12 · TPSA 69.1	55.0	0.71	1.3099	-1.0845	0	9.98	300.7	4.12	69.1	2.330	0.44	0.49	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes
T09 T09	5	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_983 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 297.3 · logP 4.45 · TPSA 51.1	53.4	0.66	2.4057	-1.1337	0	4.64	297.3	4.45	51.1	3.134	0.48	0.48	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T09 T09	6	1 Front 1 (non-dominated)	D Reject / artefact	Z46033738 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 292.3 · logP 3.93 · TPSA 57.5	50.5	0.49	2.4577	-0.7656	0	7.26	292.3	3.93	57.5	2.282	0.59	0.38	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes
T09 T09	7	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_976 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 302.4 · logP 5.36 · TPSA 14.1	50.2	0.71	1.5557	-1.1506	0	4.82	302.4	5.36	14.1	2.970	0.21	0.48	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes
T09 T09	8	2 Front 2	D Reject / artefact	TC287 strong docking, well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 235.3 · logP -0.33 · TPSA 98.8	61.4	0.86	1.4476	-1.6535	0	18.43	235.3	-0.33	98.8	3.110	0.76	0.53	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; moderate strain Δ 18.4
T09 T09	9	2 Front 2	D Reject / artefact	Z49907469 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.4 · logP 3.49 · TPSA 46.0	54.9	0.62	2.1289	-1.0231	0	12.18	280.4	3.49	46.0	2.542	0.55	0.54	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 12.2
T09 T09	10	2 Front 2	D Reject / artefact	OHD_TB2022_44 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 334.2 · logP 3.71 · TPSA 89.8	55.2	0.71	2.3063	-1.2461	1	9.04	334.2	3.71	89.8	2.137	0.41	0.75	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T09 T09	11	2 Front 2	D Reject / artefact	ulfkktlib_912 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 227.2 · logP 1.50 · TPSA 78.3	53.1	0.79	1.9134	-1.5267	0	16.74	227.2	1.50	78.3	2.423	0.49	0.39	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 16.7
T09 T09	12	2 Front 2	D Reject / artefact	Z1431036083 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 285.8 · logP 2.90 · TPSA 65.1	57.3	0.72	3.0122	-1.4360	0	7.17	285.8	2.90	65.1	2.941	0.55	0.58	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes
T09 T09	13	3 Front 3	D Reject / artefact	ulfkktlib_3115 strong docking, well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 232.3 · logP -0.99 · TPSA 107.7	57.1	0.76	2.4149	-1.5173	0	37.42	232.3	-0.99	107.7	3.425	0.81	0.58	0.31	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 37.4
T09 T09	14	3 Front 3	D Reject / artefact	NMT-TY0566 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	56.4	0.70	2.5100	-1.3517	0	18.83	280.3	0.02	150.0	2.318	0.57	0.75	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; moderate strain Δ 18.8
T09 T09	15	3 Front 3	D Reject / artefact	OHD_ACDS_25 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 345.3 · logP 4.33 · TPSA 59.2	54.1	0.68	1.6183	-1.0761	0	5.46	345.3	4.33	59.2	2.872	0.44	0.57	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T09 T09	16	3 Front 3	D Reject / artefact	OHD_TB2022_43 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.4 · logP 1.83 · TPSA 100.3	52.9	0.69	2.4004	-1.2374	2	11.39	296.4	1.83	100.3	2.996	0.52	0.75	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T09 T09	17	3 Front 3	D Reject / artefact	ulfkktlib_913 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 228.2 · logP 0.89 · TPSA 91.2	52.2	0.73	2.5670	-1.4931	0	18.39	228.2	0.89	91.2	2.495	0.55	0.39	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 18.4
T09 T09	18	3 Front 3	D Reject / artefact	OHD_ACDS_29 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.4 · logP 2.77 · TPSA 106.8	50.4	0.65	1.8826	-1.0031	1	7.47	326.4	2.77	106.8	3.078	0.41	0.58	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes
T09 T09	19	3 Front 3	D Reject / artefact	ulfkktlib_971 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 314.4 · logP 4.78 · TPSA 44.4	50.0	0.61	2.6671	-1.0453	0	6.31	314.4	4.78	44.4	3.015	0.37	0.48	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T09 T09	20	4 Front 4	D Reject / artefact	NMT-TY0411 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 313.4 · logP 0.81 · TPSA 147.1	53.1	0.71	1.8016	-1.2211	0	21.46	313.4	0.81	147.1	2.829	0.45	0.70	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 21.5
T09 T09	21	4 Front 4	D Reject / artefact	KB_Leish_37 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 302.4 · logP 2.74 · TPSA 92.0	49.9	0.58	3.0998	-1.0706	0	9.53	302.4	2.74	92.0	3.097	0.41	0.52	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 3 protein contact clashes
T09 T09	22	4 Front 4	D Reject / artefact	OHD_ACDS_26 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 433.1 · logP 5.26 · TPSA 57.6	46.8	0.67	1.7759	-1.0696	0	9.75	433.1	5.26	57.6	2.594	0.03	0.60	0.41	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes
T09 T09	23	4 Front 4	D Reject / artefact	Z57449891 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 361.2 · logP 4.30 · TPSA 58.2	41.6	0.61	2.8419	-1.1056	3	12.01	361.2	4.30	58.2	1.698	0.29	0.36	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 12.0
T09 T09	24	4 Front 4	D Reject / artefact	ulfkktlib_978 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 318.4 · logP 5.06 · TPSA 23.4	48.9	0.65	2.0778	-1.0789	0	8.79	318.4	5.06	23.4	2.927	0.25	0.48	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes
T09 T09	25	5 Front 5	D Reject / artefact	KB_HAT_83 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.4 · logP 0.72 · TPSA 103.1	54.4	0.69	1.3946	-1.0709	0	18.58	325.4	0.72	103.1	3.841	0.58	0.59	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes; moderate strain Δ 18.6
T09 T09	26	5 Front 5	D Reject / artefact	OHD_TB2022_45 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 323.4 · logP 1.73 · TPSA 116.1	55.7	0.65	2.1512	-1.0912	1	14.14	323.4	1.73	116.1	1.980	0.55	0.77	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 14.1
T09 T09	27	5 Front 5	D Reject / artefact	NMT-TY0544 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 295.3 · logP -0.39 · TPSA 176.0	55.8	0.70	2.3149	-1.2648	0	32.32	295.3	-0.39	176.0	2.424	0.57	0.78	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 32.3
T09 T09	28	5 Front 5	D Reject / artefact	KB_chagas_174 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 330.4 · logP 3.58 · TPSA 65.7	49.1	0.58	2.6022	-0.9726	1	9.14	330.4	3.58	65.7	2.300	0.44	0.54	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes
T09 T09	29	5 Front 5	D Reject / artefact	Z56964630 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.8 · logP 5.28 · TPSA 53.1	41.2	0.57	2.5601	-0.8930	2	13.67	360.8	5.28	53.1	2.217	0.03	0.68	0.38	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 13.7
T09 T09	30	5 Front 5	D Reject / artefact	ulfkktlib_973 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 330.4 · logP 5.25 · TPSA 31.2	47.9	0.65	3.2347	-1.2474	0	9.04	330.4	5.25	31.2	2.976	0.21	0.48	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T09 T09	31	6 Front 6	D Reject / artefact	Z147200608 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 301.3 · logP 1.30 · TPSA 113.8	54.6	0.66	2.3694	-1.1987	0	19.61	301.3	1.30	113.8	2.474	0.61	0.52	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 6 protein contact clashes; moderate strain Δ 19.6
T09 T09	32	6 Front 6	D Reject / artefact	NMT-TY0823 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	58.4	0.67	2.5826	-1.2753	0	30.96	280.3	0.02	150.0	2.259	0.63	0.77	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 31.0
T09 T09	33	6 Front 6	D Reject / artefact	OSA_Lib_301 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 412.6 · logP 3.60 · TPSA 42.5	48.2	0.65	1.9978	-0.9211	0	14.07	412.6	3.60	42.5	4.885	0.38	0.62	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 14.1
T09 T09	34	6 Front 6	D Reject / artefact	OHD_Leishmania_466 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 318.4 · logP 3.85 · TPSA 44.8	47.6	0.56	2.7387	-0.9905	1	7.80	318.4	3.85	44.8	2.804	0.44	0.49	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T09 T09	35	6 Front 6	D Reject / artefact	KB_HAT_189 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 372.5 · logP 4.26 · TPSA 49.4	35.0	0.32	4.7788	-0.7033	2	11.08	372.5	4.26	49.4	2.334	0.25	0.43	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 7 protein contact clashes
T09 T09	36	7 Front 7	D Reject / artefact	NMT-TY0371 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.3 · logP -0.68 · TPSA 170.0	55.0	0.65	2.4517	-1.2221	0	22.17	296.3	-0.68	170.0	2.520	0.66	0.66	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 22.2
T09 T09	37	7 Front 7	D Reject / artefact	KB_Leish_102 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.4 · logP 2.40 · TPSA 51.0	50.3	0.64	1.9288	-1.0604	0	9.79	310.4	2.40	51.0	4.004	0.44	0.49	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes
T09 T09	38	7 Front 7	D Reject / artefact	OHD_TC1_133 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 368.3 · logP 5.82 · TPSA 33.6	45.2	0.62	1.6968	-0.9218	0	10.70	368.3	5.82	33.6	2.982	0.03	0.63	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes
T09 T09	39	8 Front 8	D Reject / artefact	Z56891526 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 279.3 · logP 1.39 · TPSA 90.3	52.0	0.62	2.4453	-1.1712	0	26.13	279.3	1.39	90.3	3.061	0.64	0.48	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 26.1
T09 T09	40	8 Front 8	D Reject / artefact	TC107 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 353.5 · logP 3.22 · TPSA 48.5	49.6	0.59	2.4298	-0.9580	0	22.10	353.5	3.22	48.5	4.586	0.47	0.63	0.92	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 22.1
T09 T09	41	8 Front 8	D Reject / artefact	OHD_TB2022_42 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 295.3 · logP 2.41 · TPSA 99.1	55.2	0.60	3.2973	-1.2186	0	15.32	295.3	2.41	99.1	2.022	0.52	0.78	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 15.3
T09 T09	42	8 Front 8	D Reject / artefact	Z127730398 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 299.4 · logP 4.96 · TPSA 37.8	47.7	0.52	3.6731	-1.0626	1	10.79	299.4	4.96	37.8	2.341	0.48	0.52	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 17 clashes; 4 protein contact clashes
T09 T09	43	8 Front 8	D Reject / artefact	ulfkktlib_1319 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.4 · logP 2.56 · TPSA 76.4	47.1	0.49	4.2282	-0.9758	0	21.04	337.4	2.56	76.4	2.085	0.41	0.45	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 21.0
T09 T09	44	8 Front 8	D Reject / artefact	Z29395300 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 327.4 · logP 2.58 · TPSA 83.6	46.1	0.61	2.4625	-1.0960	1	26.03	327.4	2.58	83.6	2.843	0.41	0.50	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 26.0
T09 T09	45	8 Front 8	D Reject / artefact	KB_HAT_186 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 473.2 · logP 3.08 · TPSA 74.4	43.1	0.63	2.5238	-1.1128	2	27.46	473.2	3.08	74.4	3.580	0.29	0.65	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 27.5
T09 T09	46	8 Front 8	D Reject / artefact	Z17465528 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.5 · logP 3.28 · TPSA 73.8	42.7	0.58	3.0320	-1.0194	3	20.23	362.5	3.28	73.8	3.199	0.44	0.52	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 2 clashes; 9 protein contact clashes; high strain Δ 20.2
T09 T09	47	8 Front 8	D Reject / artefact	Z56920485 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 347.4 · logP 3.09 · TPSA 90.3	49.8	0.61	2.6424	-1.0842	0	25.73	347.4	3.09	90.3	3.026	0.44	0.57	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 25.7
T09 T09	48	8 Front 8	D Reject / artefact	OHD_TB2022_41 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.4 · logP 1.84 · TPSA 109.6	50.8	0.62	2.8310	-1.1013	2	26.50	326.4	1.84	109.6	3.016	0.55	0.80	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 26.5
T09 T09	49	8 Front 8	D Reject / artefact	OSA_Lib_67 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 485.3 · logP 5.74 · TPSA 16.5	39.6	0.55	2.7977	-0.8763	0	14.56	485.3	5.74	16.5	5.157	0.00	0.58	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 14.6
T09 T09	50	9 Front 9	D Reject / artefact	Z88883573 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 316.4 · logP 2.68 · TPSA 75.3	50.0	0.56	3.1886	-1.1069	0	16.52	316.4	2.68	75.3	1.984	0.44	0.56	0.91	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 16.5
T10 T10	1	1 Front 1 (non-dominated)	C Suspicious	ulfkktlib_1018 strong docking, well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 183.2 · logP -0.20 · TPSA 67.2	72.0	0.82	0.9292	-1.7805	4	6.30	183.2	-0.20	67.2	2.658	0.80	0.84	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	8 protein contact clashes
T10 T10	2	1 Front 1 (non-dominated)	D Reject / artefact	Z45415565 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 201.2 · logP 0.73 · TPSA 69.4	63.1	0.76	1.8945	-1.7050	0	10.35	201.2	0.73	69.4	1.503	0.67	0.74	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 8 protein contact clashes
T10 T10	3	1 Front 1 (non-dominated)	D Reject / artefact	TC319 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 168.1 · logP 0.72 · TPSA 77.8	63.2	0.85	1.0998	-1.9696	2	16.98	168.1	0.72	77.8	1.974	0.64	0.81	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes; moderate strain Δ 17.0
T10 T10	4	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_3498 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 170.1 · logP -0.70 · TPSA 110.6	62.5	0.74	2.9416	-1.8542	0	15.87	170.1	-0.70	110.6	3.967	0.73	0.86	0.20	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 11 protein contact clashes; moderate strain Δ 15.9
T10 T10	8	1 Front 1 (non-dominated)	C Suspicious	6FXW well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 258.1 · logP -2.39 · TPSA 164.1	45.4	0.00	-	-	2	-	258.1	-2.39	164.1	4.789	0.49	1.00	0.29	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Native reference ligand
T10 T10	10	2 Front 2	D Reject / artefact	Z371324110 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 215.3 · logP 1.12 · TPSA 69.4	61.1	0.72	2.2209	-1.5987	1	15.56	215.3	1.12	69.4	1.577	0.67	0.82	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 8 protein contact clashes; moderate strain Δ 15.6
T10 T10	11	2 Front 2	D Reject / artefact	Z49940441 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 260.3 · logP 2.81 · TPSA 61.7	52.1	0.60	2.5869	-0.9992	3	14.86	260.3	2.81	61.7	2.070	0.59	0.54	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; moderate strain Δ 14.9
T10 T10	12	2 Front 2	D Reject / artefact	Z49646854 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 407.3 · logP 4.08 · TPSA 58.5	45.2	0.50	5.3517	-1.0627	1	27.55	407.3	4.08	58.5	2.443	0.29	0.64	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes; high strain Δ 27.5
T10 T10	18	3 Front 3	D Reject / artefact	Z1741976376 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 179.2 · logP 0.69 · TPSA 99.2	57.2	0.71	2.5209	-1.7129	1	19.55	179.2	0.69	99.2	2.690	0.61	0.83	0.40	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 9 protein contact clashes; moderate strain Δ 19.6
T10 T10	19	3 Front 3	D Reject / artefact	ulfkktlib_2311 well-buried hydrophobics, native-like contacts, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 235.2 · logP 0.15 · TPSA 86.9	55.8	0.53	3.7940	-1.0447	1	17.23	235.2	0.15	86.9	2.453	0.76	0.77	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 11 protein contact clashes; moderate strain Δ 17.2
T10 T10	20	3 Front 3	D Reject / artefact	Z31223999 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 329.5 · logP 5.03 · TPSA 37.8	47.5	0.63	2.7618	-1.0214	5	14.54	329.5	5.03	37.8	2.325	0.25	0.66	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; moderate strain Δ 14.5
T10 T10	21	3 Front 3	D Reject / artefact	Z44831334 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 374.4 · logP 3.31 · TPSA 106.3	47.7	0.47	4.3247	-0.6923	2	18.71	374.4	3.31	106.3	2.214	0.37	0.78	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 18.7
T10 T10	22	3 Front 3	D Reject / artefact	Z56775484 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 412.5 · logP 3.67 · TPSA 96.4	40.3	0.34	6.8875	-0.7758	0	51.41	412.5	3.67	96.4	2.636	0.37	0.66	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes; high strain Δ 51.4
T10 T10	24	4 Front 4	D Reject / artefact	NMT-TY0429 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 256.3 · logP -0.39 · TPSA 127.6	54.4	0.52	5.1122	-1.2564	1	38.51	256.3	-0.39	127.6	2.067	0.73	0.82	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 12 protein contact clashes; high strain Δ 38.5
T10 T10	25	4 Front 4	D Reject / artefact	Z56891526 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 279.3 · logP 1.39 · TPSA 90.3	50.4	0.61	2.5444	-1.0201	6	22.10	279.3	1.39	90.3	3.061	0.64	0.64	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; high strain Δ 22.1
T10 T10	26	4 Front 4	D Reject / artefact	ulfkktlib_2852 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 285.3 · logP 1.17 · TPSA 101.4	51.3	0.60	3.0927	-1.0921	8	10.92	285.3	1.17	101.4	2.650	0.61	0.77	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes
T10 T10	27	4 Front 4	D Reject / artefact	Z19703650 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 275.3 · logP 1.46 · TPSA 88.8	50.8	0.66	3.1668	-1.3898	10	16.87	275.3	1.46	88.8	1.864	0.64	0.63	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 10 protein contact clashes; moderate strain Δ 16.9
T10 T10	28	4 Front 4	D Reject / artefact	Z56785135 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 272.3 · logP 2.28 · TPSA 75.3	49.9	0.56	3.9809	-1.2015	1	26.71	272.3	2.28	75.3	3.239	0.55	0.74	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 11 protein contact clashes; high strain Δ 26.7
T10 T10	29	4 Front 4	D Reject / artefact	Z46032353 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 284.3 · logP 3.31 · TPSA 55.8	49.3	0.45	4.8390	-0.8100	5	18.54	284.3	3.31	55.8	1.884	0.59	0.73	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes; moderate strain Δ 18.5
T10 T10	30	4 Front 4	D Reject / artefact	Z45524497 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 292.4 · logP 1.96 · TPSA 68.3	51.9	0.59	3.6032	-1.1369	6	20.60	292.4	1.96	68.3	1.771	0.55	0.78	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 20.6
T10 T10	31	4 Front 4	D Reject / artefact	Z49549408 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 278.7 · logP 2.90 · TPSA 85.1	48.4	0.63	2.4626	-1.1174	7	22.81	278.7	2.90	85.1	2.263	0.52	0.63	0.40	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 22.8
T10 T10	32	4 Front 4	D Reject / artefact	NMT-TY1027 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 306.3 · logP 0.97 · TPSA 104.3	50.3	0.43	6.4414	-1.1247	1	35.25	306.3	0.97	104.3	2.690	0.64	0.82	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 13 protein contact clashes; high strain Δ 35.3
T10 T10	33	4 Front 4	D Reject / artefact	Z49547116 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.1 · logP 2.86 · TPSA 74.6	47.1	0.53	4.4182	-1.0602	8	7.92	310.1	2.86	74.6	2.236	0.47	0.65	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 12 protein contact clashes
T10 T10	34	4 Front 4	D Reject / artefact	Z49712358 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 277.3 · logP 3.78 · TPSA 57.5	47.2	0.54	4.7957	-1.1341	8	24.64	277.3	3.78	57.5	2.113	0.55	0.59	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 24.6
T10 T10	35	4 Front 4	D Reject / artefact	Z25218864 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 398.4 · logP 2.60 · TPSA 101.1	44.9	0.54	5.7068	-1.0462	14	27.25	398.4	2.60	101.1	2.478	0.41	0.88	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 12 protein contact clashes; high strain Δ 27.3
T10 T10	36	4 Front 4	D Reject / artefact	OHD_Leishmania_259 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 286.3 · logP 3.07 · TPSA 91.5	43.4	0.64	3.1438	-1.2567	9	17.48	286.3	3.07	91.5	2.515	0.27	0.79	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 17.5
T10 T10	37	4 Front 4	D Reject / artefact	Z46033738 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 292.3 · logP 3.93 · TPSA 57.5	41.1	0.55	2.7692	-0.7901	13	8.98	292.3	3.93	57.5	2.282	0.59	0.27	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T10 T10	38	4 Front 4	D Reject / artefact	MK6 100% of hydrophobic surface is solvent-exposed (21/21 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 340.4 · logP 4.49 · TPSA 58.9	34.1	0.56	2.9876	-0.8010	21	12.60	340.4	4.49	58.9	3.367	0.51	0.29	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 12.6
T10 T10	39	5 Front 5	D Reject / artefact	Z56792679 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 283.3 · logP 2.99 · TPSA 79.9	49.8	0.56	3.4725	-1.0031	8	15.06	283.3	2.99	79.9	2.289	0.52	0.85	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 8 protein contact clashes; moderate strain Δ 15.1
T10 T10	40	5 Front 5	D Reject / artefact	Z18922445 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 288.3 · logP 2.95 · TPSA 44.8	48.9	0.53	4.4470	-1.0766	8	11.96	288.3	2.95	44.8	1.857	0.59	0.66	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes
T10 T10	41	5 Front 5	D Reject / artefact	Z381095742 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 263.3 · logP 1.91 · TPSA 69.4	52.4	0.58	3.7773	-1.2257	7	19.85	263.3	1.91	69.4	1.456	0.59	0.83	0.92	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; moderate strain Δ 19.8
T10 T10	42	5 Front 5	D Reject / artefact	Z49615969 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 282.3 · logP 3.28 · TPSA 61.7	48.8	0.59	3.6420	-1.2287	11	18.21	282.3	3.28	61.7	1.832	0.59	0.81	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; moderate strain Δ 18.2
T10 T10	43	5 Front 5	D Reject / artefact	OHD_TbNat_2 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 340.4 · logP 3.91 · TPSA 98.0	44.9	0.55	3.9470	-0.9828	13	14.98	340.4	3.91	98.0	2.661	0.52	0.76	0.38	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 15.0
T10 T10	44	5 Front 5	D Reject / artefact	Z56932065 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 376.5 · logP 1.67 · TPSA 92.0	46.4	0.61	2.7968	-1.0296	7	33.49	376.5	1.67	92.0	3.622	0.55	0.63	0.41	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 33.5
T10 T10	45	5 Front 5	D Reject / artefact	Z49615787 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 276.2 · logP 1.55 · TPSA 115.1	46.9	0.51	5.6907	-1.3518	6	52.55	276.2	1.55	115.1	2.599	0.61	0.82	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 52.5
T10 T10	46	5 Front 5	D Reject / artefact	Z49907521 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.4 · logP 3.81 · TPSA 62.5	44.3	0.59	3.1805	-1.0224	10	30.27	325.4	3.81	62.5	2.497	0.44	0.69	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 30.3
T10 T10	47	5 Front 5	D Reject / artefact	OHD_TbNat_137 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 374.4 · logP 1.99 · TPSA 102.3	42.4	0.51	4.5557	-0.9098	14	13.49	374.4	1.99	102.3	4.146	0.55	0.73	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes; moderate strain Δ 13.5
T10 T10	49	5 Front 5	D Reject / artefact	Z49638306 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 398.4 · logP 3.86 · TPSA 107.7	39.2	0.30	7.3664	-0.6298	9	15.33	398.4	3.86	107.7	2.354	0.41	0.73	0.36	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 15 protein contact clashes; moderate strain Δ 15.3
T10 T10	50	6 Front 6	D Reject / artefact	ulfkktlib_491 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 285.3 · logP 0.89 · TPSA 94.2	49.6	0.48	5.9010	-1.2052	7	21.08	285.3	0.89	94.2	2.014	0.64	0.84	0.87	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 15 protein contact clashes; high strain Δ 21.1
T11 T11	1	1 Front 1 (non-dominated)	C Suspicious	ulfkktlib_3143 strong docking, well-buried hydrophobics, clean safety profile recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 218.3 · logP -2.71 · TPSA 53.3	70.0	0.92	0.2912	-1.9420	0	8.14	218.3	-2.71	53.3	4.786	0.84	0.54	0.23	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, geometry warning; 4 clashes; 4 protein contact clashes
T11 T11	2	2 Front 2	D Reject / artefact	Z57170671 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 262.3 · logP 1.95 · TPSA 72.2	58.3	0.67	2.1621	-1.3854	0	7.05	262.3	1.95	72.2	1.533	0.59	0.72	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T11 T11	3	2 Front 2	D Reject / artefact	TC287 well-buried hydrophobics, clean safety profile, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 235.3 · logP -0.33 · TPSA 98.8	57.1	0.70	1.3613	-1.3437	0	15.82	235.3	-0.33	98.8	3.110	0.76	0.58	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 5 protein contact clashes; moderate strain Δ 15.8
T11 T11	4	2 Front 2	D Reject / artefact	Z27682747 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.4 · logP 1.58 · TPSA 89.3	57.0	0.68	1.5138	-1.2825	0	8.69	296.4	1.58	89.3	1.830	0.61	0.62	0.90	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes
T11 T11	5	2 Front 2	D Reject / artefact	ulfkktlib_2667 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 306.2 · logP 3.56 · TPSA 23.5	50.4	0.55	3.7391	-1.3020	0	7.81	306.2	3.56	23.5	2.447	0.47	0.58	0.87	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 9 protein contact clashes
T11 T11	6	2 Front 2	D Reject / artefact	Z56757587 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 318.1 · logP 4.52 · TPSA 61.6	48.4	0.53	2.6073	-0.9508	0	6.00	318.1	4.52	61.6	2.376	0.40	0.53	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes
T11 T11	7	3 Front 3	D Reject / artefact	Z46095146 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 268.3 · logP 2.76 · TPSA 66.8	51.9	0.47	3.5341	-0.9790	0	8.35	268.3	2.76	66.8	2.272	0.59	0.72	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T11 T11	8	3 Front 3	D Reject / artefact	Z275022726 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 333.4 · logP 3.39 · TPSA 97.9	49.5	0.65	2.8550	-1.0914	0	37.12	333.4	3.39	97.9	3.107	0.44	0.64	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 2 clashes; 4 protein contact clashes; very favorable intra outlier; high strain Δ 37.1
T11 T11	9	3 Front 3	D Reject / artefact	Z53223394 well-buried hydrophobics, clean safety profile, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 312.4 · logP 0.32 · TPSA 118.0	55.3	0.67	1.8361	-1.2718	1	14.72	312.4	0.32	118.0	2.865	0.76	0.62	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; moderate strain Δ 14.7
T11 T11	10	3 Front 3	D Reject / artefact	Z57176222 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 302.2 · logP 1.99 · TPSA 131.4	51.4	0.60	2.8775	-1.2181	0	9.81	302.2	1.99	131.4	2.545	0.45	0.66	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes
T11 T11	11	3 Front 3	D Reject / artefact	ulfkktlib_188 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 339.5 · logP 3.68 · TPSA 70.9	50.3	0.60	2.2034	-1.0785	0	13.56	339.5	3.68	70.9	3.125	0.44	0.72	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes; moderate strain Δ 13.6
T11 T11	12	3 Front 3	D Reject / artefact	ulfkktlib_1321 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.8 · logP 3.20 · TPSA 67.2	50.3	0.51	3.3078	-0.9725	0	11.40	341.8	3.20	67.2	2.099	0.44	0.74	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T11 T11	13	3 Front 3	D Reject / artefact	KB_Leish_55 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 339.8 · logP 4.02 · TPSA 55.6	48.3	0.58	1.8666	-0.9350	2	8.42	339.8	4.02	55.6	2.522	0.44	0.70	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes
T11 T11	14	4 Front 4	D Reject / artefact	KB_HAT_83 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.4 · logP 0.72 · TPSA 103.1	49.2	0.60	2.0903	-1.0285	0	14.63	325.4	0.72	103.1	3.918	0.58	0.50	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; moderate strain Δ 14.6
T11 T11	15	4 Front 4	D Reject / artefact	Z334929348 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 347.2 · logP 2.96 · TPSA 92.4	50.2	0.54	3.2805	-1.1436	0	11.56	347.2	2.96	92.4	2.063	0.44	0.67	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes
T11 T11	16	4 Front 4	D Reject / artefact	Z30857987 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 352.8 · logP 1.89 · TPSA 89.3	45.9	0.58	2.5035	-1.1031	3	9.77	352.8	1.89	89.3	1.746	0.52	0.51	0.83	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T11 T11	17	4 Front 4	D Reject / artefact	Z45925616 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 406.9 · logP 5.83 · TPSA 62.2	40.2	0.44	3.6899	-0.8016	0	10.22	406.9	5.83	62.2	2.301	0.03	0.70	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes
T11 T11	18	4 Front 4	D Reject / artefact	Z45884652 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 314.4 · logP 2.49 · TPSA 42.5	40.0	0.55	2.8013	-1.0505	1	14.40	314.4	2.49	42.5	2.456	0.41	0.26	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 14.4
T11 T11	19	4 Front 4	D Reject / artefact	OHD_Leishmania_403 Hydrophobic burial looks adequate: 13% exposed (4/30 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 468.7 · logP 6.09 · TPSA 66.8	35.8	0.46	3.0872	-0.6643	4	21.75	468.7	6.09	66.8	5.436	0.14	0.44	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 21.7
T11 T11	20	5 Front 5	D Reject / artefact	TC323 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 291.4 · logP 1.06 · TPSA 85.1	50.4	0.54	3.8878	-1.3262	1	9.86	291.4	1.06	85.1	1.854	0.61	0.58	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 11 protein contact clashes
T11 T11	21	5 Front 5	D Reject / artefact	KB_Leish_101 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.5 · logP 2.23 · TPSA 70.9	46.5	0.56	2.9713	-1.0567	0	20.48	341.5	2.23	70.9	4.781	0.44	0.68	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes; high strain Δ 20.5
T11 T11	22	5 Front 5	D Reject / artefact	TC325 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.4 · logP 0.65 · TPSA 86.0	48.4	0.54	3.0526	-1.1388	1	11.32	321.4	0.65	86.0	2.740	0.65	0.47	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes
T11 T11	23	5 Front 5	D Reject / artefact	Z30857856 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.4 · logP 1.30 · TPSA 89.3	50.9	0.55	3.6696	-1.3016	1	13.02	324.4	1.30	89.3	1.933	0.61	0.68	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 12 protein contact clashes; moderate strain Δ 13.0
T11 T11	24	5 Front 5	D Reject / artefact	OHD_Leishmania_466 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 319.4 · logP 2.43 · TPSA 46.0	44.3	0.48	3.0304	-0.8870	0	12.82	319.4	2.43	46.0	4.228	0.44	0.57	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 12.8
T11 T11	25	5 Front 5	D Reject / artefact	ulfkktlib_1310 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 308.3 · logP 1.95 · TPSA 80.0	37.6	0.45	3.2513	-0.8473	7	10.60	308.3	1.95	80.0	2.211	0.52	0.67	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes
T11 T11	26	6 Front 6	D Reject / artefact	Z45614029 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 330.4 · logP 1.27 · TPSA 106.3	53.3	0.53	4.0502	-1.2833	0	17.80	330.4	1.27	106.3	1.716	0.64	0.74	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 10 protein contact clashes; moderate strain Δ 17.8
T11 T11	27	6 Front 6	D Reject / artefact	KB_chagas_203 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 334.4 · logP 2.99 · TPSA 70.7	48.3	0.48	2.7135	-0.8523	0	14.07	334.4	2.99	70.7	2.479	0.47	0.76	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 7 protein contact clashes; moderate strain Δ 14.1
T11 T11	28	6 Front 6	D Reject / artefact	Z56785135 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 272.3 · logP 2.25 · TPSA 73.1	49.3	0.46	4.0050	-1.0770	0	16.12	272.3	2.25	73.1	2.628	0.59	0.70	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 12 protein contact clashes; moderate strain Δ 16.1
T11 T11	29	6 Front 6	D Reject / artefact	Z57906434 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 372.4 · logP 2.94 · TPSA 102.4	45.4	0.52	2.7345	-0.9723	1	12.25	372.4	2.94	102.4	2.206	0.41	0.61	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 12.3
T11 T11	30	6 Front 6	D Reject / artefact	Z27666442 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 440.9 · logP 3.72 · TPSA 98.4	40.9	0.35	5.0198	-0.7871	1	15.29	440.9	3.72	98.4	2.614	0.41	0.64	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 15.3
T11 T11	31	6 Front 6	D Reject / artefact	TC490 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 394.5 · logP 3.58 · TPSA 92.4	41.6	0.53	2.8406	-0.9185	2	16.35	394.5	3.58	92.4	3.774	0.41	0.56	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 16.3
T11 T11	32	6 Front 6	D Reject / artefact	Z89541367 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 361.4 · logP 3.22 · TPSA 74.8	39.4	0.27	6.2831	-0.8346	1	12.90	361.4	3.22	74.8	2.697	0.44	0.64	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 16 protein contact clashes; moderate strain Δ 12.9
T11 T11	33	6 Front 6	D Reject / artefact	ulfkktlib_902 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 397.5 · logP 2.44 · TPSA 78.5	37.3	0.37	4.9929	-0.8532	2	16.15	397.5	2.44	78.5	2.329	0.38	0.60	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 16.2
T11 T11	34	6 Front 6	D Reject / artefact	MK217 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 426.5 · logP 4.61 · TPSA 95.7	36.3	0.36	5.0227	-0.8579	1	14.06	426.5	4.61	95.7	3.566	0.23	0.60	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; moderate strain Δ 14.1
T11 T11	35	6 Front 6	D Reject / artefact	MK155 Hydrophobic burial looks adequate: 22% exposed (5/23 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 410.5 · logP 4.14 · TPSA 108.8	31.3	0.37	4.5857	-0.8151	5	11.01	410.5	4.14	108.8	3.506	0.30	0.53	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes
T11 T11	36	7 Front 7	D Reject / artefact	Z16042352 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.4 · logP 3.20 · TPSA 61.1	46.3	0.51	4.0924	-1.1998	0	18.62	321.4	3.20	61.1	2.458	0.44	0.62	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 11 protein contact clashes; moderate strain Δ 18.6
T11 T11	37	7 Front 7	D Reject / artefact	Z32269704 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 294.3 · logP 2.17 · TPSA 86.9	47.5	0.51	3.2853	-1.0624	1	18.60	294.3	2.17	86.9	2.057	0.52	0.66	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 18.6
T11 T11	38	7 Front 7	D Reject / artefact	Z27682886 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 308.3 · logP 1.65 · TPSA 89.3	50.1	0.46	4.3334	-1.1636	0	15.81	308.3	1.65	89.3	1.626	0.58	0.72	0.90	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 11 protein contact clashes; moderate strain Δ 15.8
T11 T11	39	7 Front 7	D Reject / artefact	MK65 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.5 · logP 4.01 · TPSA 79.4	43.1	0.52	3.2099	-1.0952	3	20.53	338.5	4.01	79.4	3.189	0.52	0.69	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 9 protein contact clashes; high strain Δ 20.5
T11 T11	40	7 Front 7	D Reject / artefact	Z56174642 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 328.4 · logP 3.93 · TPSA 70.9	41.3	0.29	6.2753	-0.9379	0	18.14	328.4	3.93	70.9	2.774	0.44	0.70	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 12 protein contact clashes; moderate strain Δ 18.1
T11 T11	41	7 Front 7	D Reject / artefact	Z1213669791 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 462.9 · logP 2.71 · TPSA 124.6	41.5	0.42	4.2633	-0.8011	1	18.81	462.9	2.71	124.6	2.367	0.34	0.62	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; moderate strain Δ 18.8
T11 T11	42	7 Front 7	D Reject / artefact	KB_HAT_57 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 355.5 · logP 2.56 · TPSA 55.9	39.5	0.48	3.3656	-0.8968	2	19.51	355.5	2.56	55.9	3.292	0.44	0.42	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; moderate strain Δ 19.5
T11 T11	43	7 Front 7	D Reject / artefact	Z25215898 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 409.5 · logP 2.95 · TPSA 92.5	40.0	0.44	3.5784	-0.8409	2	15.97	409.5	2.95	92.5	2.203	0.37	0.53	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; moderate strain Δ 16.0
T11 T11	44	8 Front 8	D Reject / artefact	ulfkktlib_2296 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 267.3 · logP 1.97 · TPSA 66.6	48.4	0.45	4.3481	-1.1315	0	19.30	267.3	1.97	66.6	2.111	0.55	0.72	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 11 protein contact clashes; moderate strain Δ 19.3
T11 T11	45	8 Front 8	D Reject / artefact	Z45614013 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 312.4 · logP 1.13 · TPSA 106.3	51.8	0.50	4.2060	-1.2734	0	18.15	312.4	1.13	106.3	1.643	0.64	0.72	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 12 protein contact clashes; moderate strain Δ 18.1
T11 T11	46	8 Front 8	D Reject / artefact	Z73416904 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 442.5 · logP 0.80 · TPSA 121.5	46.0	0.38	5.2788	-0.9014	1	18.53	442.5	0.80	121.5	2.271	0.58	0.75	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; moderate strain Δ 18.5
T11 T11	47	8 Front 8	D Reject / artefact	Z123660746 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.4 · logP 1.69 · TPSA 95.7	43.7	0.29	6.4115	-0.9709	0	18.27	360.4	1.69	95.7	1.798	0.61	0.56	0.87	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 14 protein contact clashes; moderate strain Δ 18.3
T11 T11	48	9 Front 9	D Reject / artefact	ulfkktlib_626 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 343.5 · logP 1.71 · TPSA 110.9	47.0	0.50	3.9899	-1.1962	1	21.87	343.5	1.71	110.9	2.415	0.58	0.68	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 21.9
T11 T11	49	9 Front 9	D Reject / artefact	KB_HAT_128 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 299.4 · logP 2.93 · TPSA 86.0	43.9	0.41	5.6980	-1.2673	0	21.05	299.4	2.93	86.0	2.344	0.52	0.55	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 15 protein contact clashes; high strain Δ 21.1
T11 T11	50	9 Front 9	D Reject / artefact	KB_chagas_187 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 342.9 · logP 2.84 · TPSA 42.4	42.9	0.47	2.5429	-0.8093	0	19.41	342.9	2.84	42.4	4.390	0.44	0.62	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 19.4
T12 T12	1	1 Front 1 (non-dominated)	D Reject / artefact	Z49718975 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 264.7 · logP 1.99 · TPSA 90.6	62.3	0.85	3.1295	-1.5476	0	14.02	264.7	1.99	90.6	2.445	0.55	0.74	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; moderate strain Δ 14.0
T12 T12	2	1 Front 1 (non-dominated)	D Reject / artefact	Z56831105 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 330.8 · logP 4.40 · TPSA 59.1	57.8	0.87	1.6694	-1.2690	2	15.29	330.8	4.40	59.1	2.683	0.44	0.65	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; moderate strain Δ 15.3
T12 T12	3	1 Front 1 (non-dominated)	D Reject / artefact	Z53787229 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.4 · logP 4.33 · TPSA 61.5	56.9	0.74	2.4317	-1.0933	1	13.42	321.4	4.33	61.5	2.153	0.44	0.72	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 13.4
T12 T12	4	1 Front 1 (non-dominated)	D Reject / artefact	OHD_Leishmania_93 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 287.3 · logP 0.75 · TPSA 62.2	55.3	0.72	2.4957	-1.0878	0	15.41	287.3	0.75	62.2	4.165	0.67	0.42	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 15.4
T12 T12	5	1 Front 1 (non-dominated)	D Reject / artefact	Z25403962 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.4 · logP 4.45 · TPSA 61.6	54.2	0.73	4.6400	-1.3339	6	6.31	324.4	4.45	61.6	2.028	0.37	0.85	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 13 protein contact clashes
T12 T12	6	1 Front 1 (non-dominated)	D Reject / artefact	Z25399134 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.4 · logP 3.20 · TPSA 70.7	52.8	0.74	3.0023	-1.1783	7	12.15	310.4	3.20	70.7	2.071	0.44	0.82	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; moderate strain Δ 12.2
T12 T12	7	1 Front 1 (non-dominated)	D Reject / artefact	Z89541367 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 361.4 · logP 3.22 · TPSA 74.8	50.7	0.64	2.8117	-0.8763	4	11.93	361.4	3.22	74.8	2.697	0.44	0.72	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T12 T12	8	1 Front 1 (non-dominated)	D Reject / artefact	Z19048195 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.5 · logP 3.59 · TPSA 80.1	51.1	0.74	4.2573	-1.2627	8	17.39	360.5	3.59	80.1	2.176	0.41	0.77	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 13 protein contact clashes; moderate strain Δ 17.4
T12 T12	9	1 Front 1 (non-dominated)	D Reject / artefact	Z51712868 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 345.4 · logP 3.88 · TPSA 81.2	48.3	0.59	5.0209	-1.0567	3	13.63	345.4	3.88	81.2	2.525	0.41	0.57	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 11 protein contact clashes; moderate strain Δ 13.6
T12 T12	10	1 Front 1 (non-dominated)	C Suspicious	6FXS well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 258.1 · logP -2.39 · TPSA 164.1	46.7	0.00	-	-	0	-	258.1	-2.39	164.1	4.789	0.49	1.00	0.29	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Native reference ligand
T12 T12	11	1 Front 1 (non-dominated)	D Reject / artefact	Z56908735 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 432.0 · logP 5.94 · TPSA 72.5	45.2	0.62	4.3822	-0.9771	0	12.59	432.0	5.94	72.5	2.392	0.03	0.57	0.34	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 11 protein contact clashes; moderate strain Δ 12.6
T12 T12	12	2 Front 2	D Reject / artefact	Z56802793 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 294.4 · logP 3.38 · TPSA 46.5	60.7	0.81	1.8078	-1.2927	0	14.31	294.4	3.38	46.5	2.495	0.55	0.76	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; moderate strain Δ 14.3
T12 T12	13	2 Front 2	D Reject / artefact	Z56851176 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 382.5 · logP 2.28 · TPSA 80.2	54.8	0.72	3.1504	-1.1130	1	15.80	382.5	2.28	80.2	2.404	0.44	0.65	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; moderate strain Δ 15.8
T12 T12	14	2 Front 2	D Reject / artefact	KB_Leish_47 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.8 · logP 3.36 · TPSA 87.6	47.9	0.65	4.2980	-1.0966	8	11.11	337.8	3.36	87.6	2.664	0.41	0.78	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 11 protein contact clashes
T12 T12	15	3 Front 3	D Reject / artefact	Z49719002 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.7 · logP 1.69 · TPSA 110.9	59.5	0.76	3.5497	-1.4285	0	13.90	280.7	1.69	110.9	2.708	0.55	0.82	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 13.9
T12 T12	16	3 Front 3	D Reject / artefact	Z19657014 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.8 · logP 2.83 · TPSA 85.6	52.8	0.68	3.7203	-1.1754	1	16.04	360.8	2.83	85.6	2.562	0.41	0.72	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; moderate strain Δ 16.0
T12 T12	17	3 Front 3	D Reject / artefact	Z169788636 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 333.4 · logP 2.66 · TPSA 74.8	53.1	0.66	2.9230	-0.9633	1	14.34	333.4	2.66	74.8	2.567	0.44	0.67	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 14.3
T12 T12	18	3 Front 3	D Reject / artefact	Z45290023 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 359.5 · logP 3.03 · TPSA 74.1	52.6	0.72	4.0876	-1.2570	4	23.68	359.5	3.03	74.1	2.196	0.47	0.73	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 23.7
T12 T12	19	3 Front 3	D Reject / artefact	Z49891479 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 340.4 · logP 3.34 · TPSA 79.6	51.1	0.58	4.2186	-0.9909	0	20.33	340.4	3.34	79.6	2.479	0.41	0.73	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 20.3
T12 T12	20	3 Front 3	D Reject / artefact	Z45872774 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 399.9 · logP 2.31 · TPSA 65.8	45.8	0.68	3.2473	-1.0599	6	19.12	399.9	2.31	65.8	2.148	0.41	0.62	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; moderate strain Δ 19.1
T12 T12	21	3 Front 3	D Reject / artefact	KB_Leish_49 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 317.4 · logP 2.91 · TPSA 87.6	48.2	0.64	4.4013	-1.1182	8	10.53	317.4	2.91	87.6	2.533	0.41	0.82	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes
T12 T12	22	4 Front 4	D Reject / artefact	Z1532718971 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 357.2 · logP 2.33 · TPSA 68.3	53.7	0.66	4.3375	-1.2599	1	24.99	357.2	2.33	68.3	2.010	0.47	0.75	0.89	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 25.0
T12 T12	23	4 Front 4	D Reject / artefact	OHD_TC1_122 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 240.3 · logP 1.43 · TPSA 67.7	53.6	0.75	3.3543	-1.4479	1	30.66	240.3	1.43	67.7	3.602	0.61	0.68	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 30.7
T12 T12	24	4 Front 4	D Reject / artefact	Z46095617 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 286.3 · logP 2.45 · TPSA 93.3	52.2	0.61	3.8862	-1.1223	0	17.06	286.3	2.45	93.3	2.291	0.55	0.61	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 17.1
T12 T12	25	4 Front 4	D Reject / artefact	Z56911531 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 347.4 · logP 2.81 · TPSA 90.3	49.7	0.66	3.5280	-1.0358	1	22.48	347.4	2.81	90.3	2.994	0.41	0.51	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 22.5
T12 T12	26	4 Front 4	D Reject / artefact	KB_chagas_219 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 401.4 · logP 2.59 · TPSA 63.3	45.6	0.51	5.6424	-0.9682	0	27.04	401.4	2.59	63.3	4.349	0.33	0.77	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 12 protein contact clashes; high strain Δ 27.0
T12 T12	27	4 Front 4	D Reject / artefact	Z46033750 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 352.4 · logP 3.94 · TPSA 76.0	42.6	0.61	2.6892	-0.7964	13	19.18	352.4	3.94	76.0	2.395	0.55	0.68	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 19.2
T12 T12	28	4 Front 4	D Reject / artefact	Z49894309 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 354.4 · logP 3.73 · TPSA 79.6	49.2	0.51	5.1055	-0.9897	0	25.62	354.4	3.73	79.6	2.506	0.41	0.81	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 11 protein contact clashes; high strain Δ 25.6
T12 T12	29	4 Front 4	D Reject / artefact	KB_chagas_214 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 414.4 · logP 2.98 · TPSA 80.0	40.6	0.42	5.3409	-0.7404	2	16.90	414.4	2.98	80.0	3.544	0.26	0.63	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; moderate strain Δ 16.9
T12 T12	30	4 Front 4	D Reject / artefact	Z27116094 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 482.6 · logP 3.01 · TPSA 99.7	34.2	0.46	4.9060	-0.6697	10	23.03	482.6	3.01	99.7	3.046	0.26	0.56	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 23.0
T12 T12	31	5 Front 5	D Reject / artefact	Z184977544 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 339.4 · logP 1.73 · TPSA 104.2	53.8	0.60	4.6803	-1.1056	1	18.43	339.4	1.73	104.2	2.099	0.55	0.75	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 18.4
T12 T12	32	5 Front 5	D Reject / artefact	NMT-TY0563 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 355.4 · logP 0.77 · TPSA 149.9	49.2	0.61	3.5283	-1.0103	2	31.25	355.4	0.77	149.9	2.478	0.51	0.63	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 31.3
T12 T12	33	5 Front 5	D Reject / artefact	TC107 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 352.5 · logP 3.81 · TPSA 47.3	48.0	0.63	2.2522	-0.7800	4	20.08	352.5	3.81	47.3	3.949	0.59	0.51	0.91	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 20.1
T12 T12	34	5 Front 5	D Reject / artefact	Z45635483 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 368.5 · logP 2.43 · TPSA 106.3	48.5	0.61	4.5837	-1.1516	3	24.73	368.5	2.43	106.3	1.935	0.44	0.69	0.86	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 24.7
T12 T12	35	5 Front 5	D Reject / artefact	OHD_TbNat_137 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 374.4 · logP 1.99 · TPSA 102.3	44.6	0.53	3.2913	-0.7274	6	15.30	374.4	1.99	102.3	4.146	0.55	0.67	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 15.3
T12 T12	36	5 Front 5	D Reject / artefact	Z27390254 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.3 · logP 2.55 · TPSA 99.6	44.0	0.64	3.4941	-1.0817	9	21.49	324.3	2.55	99.6	2.465	0.41	0.79	0.38	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 21.5
T12 T12	37	5 Front 5	D Reject / artefact	Z44349751 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 361.8 · logP 2.53 · TPSA 113.0	45.2	0.65	5.2066	-1.3120	10	19.15	361.8	2.53	113.0	2.083	0.44	0.79	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 12 protein contact clashes; moderate strain Δ 19.2
T12 T12	38	5 Front 5	D Reject / artefact	KB_Leish_190 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 426.5 · logP 3.48 · TPSA 102.3	44.2	0.52	5.2040	-0.9456	3	18.98	426.5	3.48	102.3	2.611	0.37	0.58	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 9 protein contact clashes; moderate strain Δ 19.0
T12 T12	39	5 Front 5	D Reject / artefact	Z56175984 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 410.3 · logP 5.20 · TPSA 71.2	42.0	0.58	4.5286	-1.0054	1	23.53	410.3	5.20	71.2	2.912	0.00	0.69	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 23.5
T12 T12	40	5 Front 5	D Reject / artefact	Z275025498 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 429.9 · logP 4.21 · TPSA 102.0	41.9	0.62	4.6289	-1.0479	7	21.67	429.9	4.21	102.0	2.785	0.19	0.74	0.28	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 21.7
T12 T12	41	5 Front 5	D Reject / artefact	Z56175908 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 365.8 · logP 5.09 · TPSA 71.2	41.4	0.52	5.6252	-1.0273	1	22.87	365.8	5.09	71.2	2.816	0.07	0.67	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 22.9
T12 T12	42	6 Front 6	D Reject / artefact	Z49597035 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 437.9 · logP 2.22 · TPSA 108.3	44.7	0.54	5.1767	-0.9046	5	30.94	437.9	2.22	108.3	2.302	0.41	0.64	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 30.9
T12 T12	43	6 Front 6	D Reject / artefact	Z56795021 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 332.4 · logP 3.83 · TPSA 84.1	49.4	0.59	4.5838	-1.0430	1	25.00	332.4	3.83	84.1	2.951	0.41	0.70	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 25.0
T12 T12	44	6 Front 6	D Reject / artefact	Z26394837 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 368.4 · logP 2.08 · TPSA 94.3	42.8	0.61	3.7474	-0.9786	9	26.68	368.4	2.08	94.3	2.736	0.44	0.72	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 26.7
T12 T12	45	6 Front 6	D Reject / artefact	Z1521553597 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 427.5 · logP 1.66 · TPSA 85.6	42.1	0.39	6.6163	-0.8493	1	20.85	427.5	1.66	85.6	4.280	0.58	0.43	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 13 protein contact clashes; high strain Δ 20.8
T12 T12	46	7 Front 7	D Reject / artefact	TC233 well-buried hydrophobics, native-like contacts, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 456.6 · logP -0.68 · TPSA 80.4	51.6	0.46	5.8326	-0.8508	1	27.43	456.6	-0.68	80.4	4.488	0.84	0.71	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 27.4
T12 T12	47	7 Front 7	D Reject / artefact	MK65 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.5 · logP 4.01 · TPSA 79.4	46.7	0.59	4.4010	-1.1128	7	20.46	338.5	4.01	79.4	3.189	0.52	0.86	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 13 protein contact clashes; high strain Δ 20.5
T12 T12	48	7 Front 7	D Reject / artefact	KB_HAT_187 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 426.3 · logP 3.34 · TPSA 77.3	47.1	0.55	5.9899	-1.1637	1	22.61	426.3	3.34	77.3	3.261	0.37	0.73	0.34	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 15 protein contact clashes; high strain Δ 22.6
T12 T12	49	7 Front 7	D Reject / artefact	MK214 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 409.5 · logP 3.80 · TPSA 100.6	45.5	0.53	4.5284	-0.9062	4	17.72	409.5	3.80	100.6	3.606	0.49	0.71	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 17.7
T12 T12	50	7 Front 7	D Reject / artefact	Z49605060 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 389.4 · logP 2.22 · TPSA 122.8	47.5	0.58	4.2067	-0.9819	4	20.37	389.4	2.22	122.8	2.522	0.41	0.80	0.31	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 20.4
T13 T13	1	1 Front 1 (non-dominated)	C Suspicious	ulfkktlib_1088 strong docking, well-buried hydrophobics, clean safety profile recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 156.2 · logP -1.11 · TPSA 93.6	73.6	0.93	-0.3176	-2.5139	1	19.01	156.2	-1.11	93.6	3.758	0.90	0.60	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	5 protein contact clashes; moderate strain Δ 19.0
T13 T13	2	1 Front 1 (non-dominated)	D Reject / artefact	TC89 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 429.6 · logP 3.56 · TPSA 91.4	48.7	0.45	4.3687	-0.7445	3	25.37	429.6	3.56	91.4	4.540	0.52	0.50	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 25.4
T13 T13	3	1 Front 1 (non-dominated)	D Reject / artefact	OHD_ACDS_26 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 434.2 · logP 4.55 · TPSA 59.2	47.4	0.66	1.1062	-1.1761	0	10.57	434.2	4.55	59.2	2.985	0.18	0.55	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes
T13 T13	5	2 Front 2	D Reject / artefact	NMT-TY0555 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.3 · logP -0.68 · TPSA 170.0	52.0	0.61	3.3720	-1.4439	0	36.35	296.3	-0.68	170.0	2.520	0.66	0.63	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 36.4
T13 T13	6	2 Front 2	D Reject / artefact	Z57183373 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 286.2 · logP 2.28 · TPSA 111.1	50.9	0.57	3.3145	-1.2530	0	21.02	286.2	2.28	111.1	2.375	0.49	0.62	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 21.0
T13 T13	7	2 Front 2	D Reject / artefact	KB_Leish_114 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 443.5 · logP 2.83 · TPSA 114.3	46.0	0.46	6.3079	-0.8256	0	33.17	443.5	2.83	114.3	3.575	0.37	0.64	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; very favorable intra outlier; high strain Δ 33.2
T13 T13	11	2 Front 2	D Reject / artefact	Z1213671973 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 472.9 · logP 5.69 · TPSA 120.3	37.1	0.43	6.4504	-0.7814	1	14.97	472.9	5.69	120.3	2.436	0.00	0.46	0.26	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 14 protein contact clashes; moderate strain Δ 15.0
T13 T13	13	3 Front 3	D Reject / artefact	Z56911531 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 348.4 · logP 0.89 · TPSA 92.0	49.9	0.61	2.0036	-1.1581	1	25.09	348.4	0.89	92.0	3.601	0.58	0.57	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 25.1
T13 T13	14	3 Front 3	D Reject / artefact	KB_HAT_116 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 418.3 · logP 2.94 · TPSA 99.2	48.0	0.49	5.1868	-1.0577	0	21.93	418.3	2.94	99.2	2.795	0.41	0.67	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 21.9
T13 T13	15	3 Front 3	D Reject / artefact	OHD_Leishmania_93 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 288.3 · logP -0.67 · TPSA 63.4	47.2	0.50	2.3060	-0.7939	2	14.48	288.3	-0.67	63.4	5.289	0.84	0.36	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 14.5
T13 T13	16	3 Front 3	D Reject / artefact	ulfkktlib_1087 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 246.3 · logP 0.55 · TPSA 82.6	53.3	0.67	2.6772	-1.6666	2	33.67	246.3	0.55	82.6	2.791	0.68	0.71	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 33.7
T13 T13	17	3 Front 3	D Reject / artefact	Z1157836593 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 401.3 · logP 4.84 · TPSA 55.2	42.6	0.58	2.5782	-1.1662	2	9.16	401.3	4.84	55.2	3.101	0.18	0.60	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T13 T13	18	3 Front 3	D Reject / artefact	OHD_ACDS_25 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.2 · logP 5.05 · TPSA 57.6	46.0	0.60	2.2007	-1.1523	1	13.37	344.2	5.05	57.6	2.481	0.25	0.59	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 13.4
T13 T13	19	3 Front 3	D Reject / artefact	ulfkktlib_188 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 339.5 · logP 3.68 · TPSA 70.9	40.7	0.61	2.0091	-1.1238	6	19.96	339.5	3.68	70.9	3.125	0.44	0.53	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; moderate strain Δ 20.0
T13 T13	21	3 Front 3	D Reject / artefact	OHD_Babesia_43 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 487.8 · logP 6.43 · TPSA 71.5	35.0	0.39	5.3787	-0.6987	1	16.91	487.8	6.43	71.5	2.773	0.00	0.53	0.34	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 10 protein contact clashes; moderate strain Δ 16.9
T13 T13	23	3 Front 3	D Reject / artefact	Z56838410 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 404.5 · logP 4.07 · TPSA 69.6	32.1	0.51	3.3580	-0.8982	6	18.25	404.5	4.07	69.6	2.311	0.16	0.48	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 9 protein contact clashes; moderate strain Δ 18.2
T13 T13	24	3 Front 3	D Reject / artefact	Z56932065 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 375.5 · logP 3.59 · TPSA 90.3	37.2	0.51	3.1658	-0.8069	5	27.72	375.5	3.59	90.3	3.031	0.41	0.32	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 27.7
T13 T13	25	4 Front 4	D Reject / artefact	Z19651549 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 301.3 · logP 3.21 · TPSA 83.6	46.9	0.50	3.9924	-1.0892	2	15.95	301.3	3.21	83.6	2.149	0.52	0.59	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 15.9
T13 T13	26	4 Front 4	D Reject / artefact	Z49732247 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 311.3 · logP 1.70 · TPSA 107.9	45.5	0.52	2.5582	-0.9319	1	16.47	311.3	1.70	107.9	2.498	0.55	0.29	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 16.5
T13 T13	27	4 Front 4	D Reject / artefact	Z56891526 clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP -0.53 · TPSA 92.0	46.9	0.56	3.0054	-1.1012	5	30.65	280.3	-0.53	92.0	3.788	0.78	0.57	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 30.7
T13 T13	28	4 Front 4	D Reject / artefact	MK2 Hydrophobic burial looks adequate: 24% exposed (6/25 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 454.5 · logP 2.76 · TPSA 128.1	35.5	0.47	3.4981	-0.6842	6	21.12	454.5	2.76	128.1	3.350	0.34	0.53	0.26	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 21.1
T13 T13	29	4 Front 4	D Reject / artefact	NMT-TY0623 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 429.5 · logP 2.54 · TPSA 144.0	39.7	0.50	4.2171	-0.9467	0	31.48	429.5	2.54	144.0	2.679	0.22	0.50	0.26	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 31.5
T13 T13	30	4 Front 4	D Reject / artefact	OHD_TbNat_133 50% of hydrophobic surface appears solvent-exposed (9/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.3 · logP 2.08 · TPSA 106.2	35.9	0.48	3.8144	-0.9251	9	14.93	344.3	2.08	106.2	4.172	0.55	0.63	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; moderate strain Δ 14.9
T13 T13	33	4 Front 4	D Reject / artefact	KB_Leish_46 42% of hydrophobic surface appears solvent-exposed (10/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 477.4 · logP 5.03 · TPSA 71.0	23.0	0.44	3.5835	-0.6547	10	15.65	477.4	5.03	71.0	3.448	0.00	0.51	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 15.6
T13 T13	34	5 Front 5	D Reject / artefact	Z56853835 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.9 · logP 4.99 · TPSA 42.8	45.1	0.51	3.3165	-1.0367	1	20.07	337.9	4.99	42.8	2.359	0.40	0.54	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 20.1
T13 T13	35	5 Front 5	D Reject / artefact	KB_Leish_178 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 492.0 · logP 3.06 · TPSA 85.9	42.9	0.48	4.3219	-0.8303	0	30.52	492.0	3.06	85.9	2.190	0.26	0.54	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 30.5
T13 T13	36	5 Front 5	D Reject / artefact	KB_HAT_108 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 424.3 · logP 2.94 · TPSA 113.2	45.3	0.46	4.8711	-1.0377	1	18.75	424.3	2.94	113.2	2.542	0.41	0.65	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 11 protein contact clashes; moderate strain Δ 18.8
T13 T13	37	5 Front 5	D Reject / artefact	OHD_MAC_38 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 393.8 · logP 4.40 · TPSA 88.0	40.7	0.36	7.1093	-0.9529	0	25.28	393.8	4.40	88.0	2.507	0.22	0.71	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 14 protein contact clashes; high strain Δ 25.3
T13 T13	38	5 Front 5	D Reject / artefact	NMT-TY0655 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 431.5 · logP 2.70 · TPSA 145.0	37.7	0.49	4.3710	-0.9495	0	32.92	431.5	2.70	145.0	3.080	0.22	0.39	0.16	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 32.9
T13 T13	42	6 Front 6	D Reject / artefact	Z57387493 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 315.4 · logP 3.47 · TPSA 55.6	47.2	0.48	5.2095	-1.2053	1	24.52	315.4	3.47	55.6	1.959	0.44	0.73	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 24.5
T13 T13	43	6 Front 6	D Reject / artefact	NMT-TY0661 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.4 · logP 0.83 · TPSA 136.3	47.9	0.50	4.2807	-1.1447	1	33.95	337.4	0.83	136.3	2.244	0.61	0.58	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 33.9
T13 T13	44	6 Front 6	D Reject / artefact	Z49597668 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 414.9 · logP 3.87 · TPSA 104.0	40.9	0.38	7.6201	-0.9638	2	32.52	414.9	3.87	104.0	2.415	0.37	0.63	0.36	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 14 protein contact clashes; high strain Δ 32.5
T13 T13	45	6 Front 6	D Reject / artefact	Z49724748 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 425.3 · logP 3.43 · TPSA 102.2	39.4	0.50	4.0968	-0.9984	4	32.96	425.3	3.43	102.2	2.662	0.41	0.49	0.25	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 33.0
T13 T13	46	6 Front 6	D Reject / artefact	Z32749009 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 440.5 · logP 2.98 · TPSA 82.6	39.5	0.32	7.2227	-0.7224	1	29.49	440.5	2.98	82.6	1.991	0.37	0.51	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 13 protein contact clashes; high strain Δ 29.5
T13 T13	47	6 Front 6	D Reject / artefact	OHD_MAC_34 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 407.8 · logP 3.67 · TPSA 128.4	40.7	0.35	7.1846	-0.9244	1	25.94	407.8	3.67	128.4	2.677	0.34	0.68	0.22	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 15 protein contact clashes; high strain Δ 25.9
T13 T13	48	7 Front 7	D Reject / artefact	TC426 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 351.4 · logP 0.96 · TPSA 138.7	44.2	0.48	4.4457	-1.0956	1	38.55	351.4	0.96	138.7	2.763	0.54	0.54	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 38.6
T13 T13	49	7 Front 7	D Reject / artefact	MK132 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 403.4 · logP 0.16 · TPSA 154.9	43.4	0.35	6.9404	-0.8188	0	65.96	403.4	0.16	154.9	3.864	0.60	0.75	0.40	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 66.0
T13 T13	50	7 Front 7	D Reject / artefact	Z94528692 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.4 · logP 2.71 · TPSA 88.3	42.8	0.46	4.8834	-1.0522	3	16.90	350.4	2.71	88.3	2.402	0.41	0.67	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 11 protein contact clashes; moderate strain Δ 16.9
T14 T14	1	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_3513 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 191.3 · logP 1.55 · TPSA 43.8	59.3	0.92	1.2814	-1.8399	4	4.07	191.3	1.55	43.8	2.969	0.61	0.25	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes
T14 T14	2	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_2370 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 205.0 · logP -0.18 · TPSA 83.8	58.2	0.95	1.3287	-2.2101	4	15.82	205.0	-0.18	83.8	2.975	0.70	0.38	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 15.8
T14 T14	3	1 Front 1 (non-dominated)	C Suspicious	Z275022726 well-buried hydrophobics, reasonable synthesis profile recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 333.4 · logP 3.39 · TPSA 97.9	56.5	0.70	1.9814	-1.0044	2	17.21	333.4	3.39	97.9	3.107	0.44	0.30	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 1 clash; 7 protein contact clashes; moderate strain Δ 17.2
T14 T14	4	1 Front 1 (non-dominated)	D Reject / artefact	Z1069312128 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 190.2 · logP 1.03 · TPSA 62.0	54.8	0.81	1.8774	-1.6892	3	14.92	190.2	1.03	62.0	2.479	0.67	0.33	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 14.9
T14 T14	5	1 Front 1 (non-dominated)	D Reject / artefact	Z234853480 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 234.3 · logP 2.07 · TPSA 58.3	54.3	0.76	1.3337	-1.2443	0	16.36	234.3	2.07	58.3	2.679	0.59	0.33	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; moderate strain Δ 16.4
T14 T14	6	1 Front 1 (non-dominated)	D Reject / artefact	Z85934155 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 271.1 · logP 2.08 · TPSA 59.6	55.2	0.79	2.0946	-1.5205	2	15.99	271.1	2.08	59.6	2.464	0.59	0.30	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 16.0
T14 T14	7	1 Front 1 (non-dominated)	D Reject / artefact	Z1255449978 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 184.2 · logP -0.68 · TPSA 77.3	53.0	0.79	2.1632	-1.7693	1	23.84	184.2	-0.68	77.3	3.884	0.73	0.30	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 23.8
T14 T14	8	1 Front 1 (non-dominated)	D Reject / artefact	OHD_TB2022_44 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 335.2 · logP 3.13 · TPSA 91.1	49.4	0.65	2.9515	-1.0362	0	9.32	335.2	3.13	91.1	3.002	0.41	0.38	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes
T14 T14	9	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_589 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 236.3 · logP 1.57 · TPSA 76.0	48.4	0.67	2.6329	-1.1718	1	19.01	236.3	1.57	76.0	2.649	0.52	0.30	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes; moderate strain Δ 19.0
T14 T14	10	1 Front 1 (non-dominated)	C Suspicious	1NJJ well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 500.6 · logP -8.79 · TPSA 257.8	45.5	0.00	-	-	7	-	500.6	-8.79	257.8	6.824	0.68	1.00	0.16	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Native reference ligand
T14 T14	11	2 Front 2	D Reject / artefact	Z382721012 strong docking, well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 169.2 · logP 0.08 · TPSA 73.6	58.0	0.90	1.3948	-1.9582	6	17.64	169.2	0.08	73.6	2.549	0.80	0.32	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; moderate strain Δ 17.6
T14 T14	12	2 Front 2	D Reject / artefact	ulfkktlib_3043 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 181.2 · logP 0.36 · TPSA 87.6	53.9	0.88	1.3937	-1.8274	4	18.38	181.2	0.36	87.6	2.823	0.62	0.30	0.30	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes; moderate strain Δ 18.4
T14 T14	13	2 Front 2	D Reject / artefact	OHD_Leishmania_373 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 257.3 · logP 2.07 · TPSA 69.6	50.5	0.66	3.5456	-1.2476	7	11.84	257.3	2.07	69.6	1.777	0.59	0.39	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes
T14 T14	14	2 Front 2	D Reject / artefact	OHD_TC1_33 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 246.3 · logP 2.71 · TPSA 70.7	50.1	0.72	2.5573	-1.3966	3	17.18	246.3	2.71	70.7	2.884	0.59	0.33	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 17.2
T14 T14	15	2 Front 2	D Reject / artefact	Z49718975 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 264.7 · logP 1.99 · TPSA 90.6	49.8	0.62	3.5145	-1.1152	5	18.84	264.7	1.99	90.6	2.445	0.55	0.47	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; moderate strain Δ 18.8
T14 T14	16	2 Front 2	D Reject / artefact	Z111781472 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 266.3 · logP 2.72 · TPSA 52.9	49.6	0.69	2.7594	-1.1491	7	15.92	266.3	2.72	52.9	2.008	0.59	0.30	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 15.9
T14 T14	17	2 Front 2	D Reject / artefact	Z55696460 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 316.3 · logP 1.85 · TPSA 125.1	49.4	0.54	4.2997	-0.9773	0	11.78	316.3	1.85	125.1	1.865	0.52	0.38	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 12 protein contact clashes
T14 T14	18	2 Front 2	D Reject / artefact	NMT-TY0565 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.3 · logP -0.26 · TPSA 144.0	49.3	0.63	3.4661	-1.1570	0	17.69	281.3	-0.26	144.0	2.509	0.57	0.36	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes; moderate strain Δ 17.7
T14 T14	19	2 Front 2	D Reject / artefact	Z56891526 clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP -0.53 · TPSA 92.0	49.1	0.73	2.0269	-1.1429	12	22.30	280.3	-0.53	92.0	3.788	0.78	0.33	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 22.3
T14 T14	20	2 Front 2	D Reject / artefact	Z56785135 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 272.3 · logP 2.25 · TPSA 73.1	48.9	0.64	2.2548	-0.9146	3	22.86	272.3	2.25	73.1	2.628	0.59	0.31	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 22.9
T14 T14	21	2 Front 2	D Reject / artefact	Z56773904 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 328.4 · logP 3.96 · TPSA 59.3	46.6	0.58	2.5755	-0.7012	1	16.49	328.4	3.96	59.3	3.471	0.44	0.38	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 1 protein contact clash; moderate strain Δ 16.5
T14 T14	22	2 Front 2	C Suspicious	OHD_TbNat_63 well-buried hydrophobics recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 396.6 · logP 6.26 · TPSA 37.3	44.7	0.51	2.8889	-0.5120	4	15.58	396.6	6.26	37.3	4.624	0.17	0.35	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 15.6
T14 T14	23	3 Front 3	D Reject / artefact	Z1037335854 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.1 · logP 2.43 · TPSA 59.3	52.4	0.80	2.1840	-1.5850	5	13.93	281.1	2.43	59.3	3.685	0.59	0.38	0.83	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; moderate strain Δ 13.9
T14 T14	24	3 Front 3	D Reject / artefact	Z30994396 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 309.3 · logP 2.38 · TPSA 83.4	47.7	0.58	4.0567	-1.0108	0	22.49	309.3	2.38	83.4	2.043	0.44	0.35	0.91	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 22.5
T14 T14	25	3 Front 3	D Reject / artefact	ulfkktlib_2296 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 268.3 · logP 1.39 · TPSA 67.9	49.3	0.61	2.7000	-0.9308	1	28.01	268.3	1.39	67.9	3.120	0.64	0.33	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 28.0
T14 T14	26	3 Front 3	D Reject / artefact	Z20230911 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 374.5 · logP 3.91 · TPSA 80.9	47.1	0.58	3.4085	-0.8548	0	19.31	374.5	3.91	80.9	2.547	0.41	0.39	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; moderate strain Δ 19.3
T14 T14	27	3 Front 3	D Reject / artefact	Z56899138 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 256.3 · logP 4.04 · TPSA 40.5	46.8	0.66	2.7047	-1.1353	11	8.17	256.3	4.04	40.5	2.190	0.59	0.39	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T14 T14	28	3 Front 3	D Reject / artefact	Z71577027 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 369.4 · logP 2.84 · TPSA 108.4	46.3	0.50	4.4036	-0.7458	0	24.96	369.4	2.84	108.4	1.882	0.41	0.42	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 25.0
T14 T14	29	3 Front 3	D Reject / artefact	Z2753057767 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 303.3 · logP 3.39 · TPSA 89.7	45.0	0.49	4.6796	-0.9425	0	8.29	303.3	3.39	89.7	2.220	0.41	0.35	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 10 protein contact clashes
T14 T14	30	3 Front 3	D Reject / artefact	Z152490496 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.4 · logP 3.67 · TPSA 50.3	45.3	0.63	2.7962	-0.9605	8	9.64	326.4	3.67	50.3	2.142	0.44	0.33	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 9 protein contact clashes
T14 T14	31	3 Front 3	D Reject / artefact	Z46095090 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 282.3 · logP 3.06 · TPSA 55.8	44.6	0.43	4.6072	-0.7048	1	15.95	282.3	3.06	55.8	2.176	0.59	0.21	0.86	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 9 protein contact clashes; moderate strain Δ 15.9
T14 T14	32	3 Front 3	D Reject / artefact	Z44305068 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 400.8 · logP 3.74 · TPSA 102.4	41.0	0.66	2.6846	-0.8859	13	18.35	400.8	3.74	102.4	2.336	0.41	0.27	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 18.3
T14 T14	33	3 Front 3	D Reject / artefact	Z45800144 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 308.4 · logP 3.18 · TPSA 38.2	42.6	0.57	3.9277	-0.9937	1	14.04	308.4	3.18	38.2	2.847	0.38	0.30	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 14.0
T14 T14	34	3 Front 3	D Reject / artefact	Z46033738 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 292.3 · logP 3.93 · TPSA 57.5	40.8	0.49	4.1254	-0.7737	13	8.96	292.3	3.93	57.5	2.282	0.59	0.30	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 9 protein contact clashes
T14 T14	35	3 Front 3	D Reject / artefact	TC89 96% of hydrophobic surface is solvent-exposed (24/25 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 429.6 · logP 3.56 · TPSA 91.4	38.5	0.49	3.8549	-0.5601	24	22.97	429.6	3.56	91.4	4.540	0.52	0.38	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 23.0
T14 T14	36	3 Front 3	D Reject / artefact	Z71577556 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 318.3 · logP 3.27 · TPSA 79.3	43.6	0.49	5.1174	-0.8915	6	8.16	318.3	3.27	79.3	1.786	0.41	0.36	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 11 protein contact clashes
T14 T14	37	4 Front 4	D Reject / artefact	OHD_TB2021_42 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 293.3 · logP -0.09 · TPSA 100.6	49.2	0.61	3.8458	-1.1214	3	32.03	293.3	-0.09	100.6	3.771	0.76	0.32	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 32.0
T14 T14	38	4 Front 4	D Reject / artefact	Z57108356 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 218.2 · logP 1.69 · TPSA 70.7	48.7	0.57	4.7867	-1.3884	0	15.01	218.2	1.69	70.7	2.438	0.59	0.29	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 15 protein contact clashes; moderate strain Δ 15.0
T14 T14	39	4 Front 4	D Reject / artefact	Z48850671 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 207.3 · logP 2.53 · TPSA 53.4	49.1	0.71	2.0163	-1.3020	7	14.19	207.3	2.53	53.4	2.054	0.59	0.29	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes; moderate strain Δ 14.2
T14 T14	40	4 Front 4	D Reject / artefact	Z45956772 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 293.4 · logP 4.83 · TPSA 33.1	45.4	0.51	4.5873	-1.0301	1	10.75	293.4	4.83	33.1	2.271	0.48	0.33	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 11 protein contact clashes
T14 T14	41	4 Front 4	D Reject / artefact	KB_chagas_182 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 431.6 · logP 1.00 · TPSA 76.0	44.8	0.46	5.0650	-0.6937	0	28.79	431.6	1.00	76.0	3.574	0.58	0.34	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 28.8
T14 T14	42	4 Front 4	D Reject / artefact	ulfkktlib_1412 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 253.5 · logP 1.37 · TPSA 81.1	43.4	0.67	4.0941	-1.5984	5	25.00	253.5	1.37	81.1	3.441	0.47	0.30	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 25.0
T14 T14	43	4 Front 4	D Reject / artefact	Z16042352 47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 322.4 · logP 2.62 · TPSA 62.4	43.4	0.61	3.5498	-0.9330	8	24.14	322.4	2.62	62.4	3.448	0.44	0.40	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 24.1
T14 T14	44	4 Front 4	D Reject / artefact	Z966775152 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 254.2 · logP 2.00 · TPSA 86.2	44.5	0.64	2.7965	-1.0823	14	13.89	254.2	2.00	86.2	2.010	0.52	0.47	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 13.9
T14 T14	45	4 Front 4	D Reject / artefact	Z46032413 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.8 · logP 4.44 · TPSA 55.1	42.8	0.64	3.0424	-1.0271	13	12.74	338.8	4.44	55.1	2.113	0.48	0.36	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 12.7
T14 T14	46	4 Front 4	D Reject / artefact	KB_chagas_74 81% of hydrophobic surface is solvent-exposed (13/16 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 339.2 · logP 2.92 · TPSA 48.2	39.6	0.58	2.9881	-0.8122	13	12.70	339.2	2.92	48.2	4.336	0.47	0.42	0.89	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 8 protein contact clashes; moderate strain Δ 12.7
T14 T14	47	4 Front 4	D Reject / artefact	OSA_Lib_316 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 426.6 · logP 4.18 · TPSA 42.9	36.4	0.53	3.4889	-0.6469	7	17.11	426.6	4.18	42.9	4.546	0.25	0.35	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 17.1
T14 T14	48	5 Front 5	D Reject / artefact	Z49613256 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.3 · logP 0.70 · TPSA 123.4	48.3	0.54	4.1610	-0.9346	2	29.42	326.3	0.70	123.4	2.341	0.58	0.51	0.37	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 29.4
T14 T14	49	5 Front 5	D Reject / artefact	ulfkktlib_1515 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 323.4 · logP 0.40 · TPSA 88.7	47.5	0.48	4.7923	-0.8444	3	28.37	323.4	0.40	88.7	3.589	0.73	0.47	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 28.4
T14 T14	50	5 Front 5	D Reject / artefact	Z18499260 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 264.3 · logP 1.81 · TPSA 75.3	46.7	0.64	3.3874	-1.2874	6	20.80	264.3	1.81	75.3	2.213	0.55	0.34	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 9 protein contact clashes; high strain Δ 20.8
T15 T15	1	1 Front 1 (non-dominated)	D Reject / artefact	Z56789391 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 328.3 · logP 2.78 · TPSA 102.2	57.7	0.76	2.8628	-0.8826	0	8.03	328.3	2.78	102.2	2.464	0.37	0.65	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T15 T15	2	1 Front 1 (non-dominated)	D Reject / artefact	NMT-TY0411 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 313.4 · logP 0.81 · TPSA 147.1	57.6	0.97	2.5139	-1.4207	0	22.12	313.4	0.81	147.1	2.829	0.45	0.65	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 22.1
T15 T15	3	1 Front 1 (non-dominated)	D Reject / artefact	Z56919973 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 336.3 · logP 3.37 · TPSA 37.0	54.2	0.87	2.8219	-1.2721	0	12.21	336.3	3.37	37.0	1.903	0.41	0.43	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 12.2
T15 T15	4	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_1541 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 329.4 · logP 3.29 · TPSA 57.8	53.6	0.77	3.8264	-0.8845	1	20.93	329.4	3.29	57.8	3.101	0.44	0.60	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 20.9
T15 T15	5	1 Front 1 (non-dominated)	D Reject / artefact	OSA_Lib_326 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.5 · logP 2.96 · TPSA 45.9	51.2	0.84	3.7123	-1.0255	0	13.97	362.5	2.96	45.9	5.010	0.41	0.51	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 9 protein contact clashes; moderate strain Δ 14.0
T15 T15	6	1 Front 1 (non-dominated)	D Reject / artefact	NMT-TY0409 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 313.4 · logP 0.81 · TPSA 147.1	55.9	0.90	2.8529	-1.2896	0	19.59	313.4	0.81	147.1	2.765	0.45	0.61	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 19.6
T15 T15	7	2 Front 2	D Reject / artefact	NMT-TY0404 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 298.3 · logP 1.23 · TPSA 121.1	62.1	0.97	2.2294	-1.4435	0	22.34	298.3	1.23	121.1	2.525	0.58	0.65	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 22.3
T15 T15	8	2 Front 2	D Reject / artefact	Z2940609369 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 271.3 · logP 2.23 · TPSA 72.7	53.5	0.76	2.4267	-1.0545	1	7.68	271.3	2.23	72.7	2.818	0.55	0.49	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T15 T15	9	2 Front 2	C Suspicious	TC493 well-buried hydrophobics recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 441.7 · logP 4.73 · TPSA 41.9	51.6	0.68	4.0627	-0.6729	2	16.78	441.7	4.73	41.9	5.106	0.21	0.61	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 16.8
T15 T15	10	2 Front 2	D Reject / artefact	ulfkktlib_3783 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 414.5 · logP 3.55 · TPSA 69.3	51.2	0.67	2.7723	-0.6964	1	10.31	414.5	3.55	69.3	2.892	0.44	0.61	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes
T15 T15	11	2 Front 2	D Reject / artefact	OSA_Lib_293 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 377.5 · logP 1.89 · TPSA 42.8	50.9	0.65	3.1053	-0.6884	0	12.12	377.5	1.89	42.8	4.997	0.61	0.43	0.86	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 12.1
T15 T15	12	2 Front 2	D Reject / artefact	OSA_Lib_63 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 390.4 · logP 3.90 · TPSA 16.5	49.9	0.74	2.2833	-0.8574	1	14.29	390.4	3.90	16.5	4.721	0.47	0.49	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 14.3
T15 T15	13	2 Front 2	D Reject / artefact	OSA_Lib_27 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 417.4 · logP 3.41 · TPSA 21.1	49.9	0.75	2.4839	-0.8881	0	14.42	417.4	3.41	21.1	5.484	0.47	0.48	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 14.4
T15 T15	14	2 Front 2	D Reject / artefact	OSA_Lib_335 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 347.5 · logP 3.13 · TPSA 16.5	50.7	0.72	2.9020	-0.8270	0	13.47	347.5	3.13	16.5	4.977	0.47	0.51	0.87	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 13.5
T15 T15	15	2 Front 2	D Reject / artefact	OHD_ACDS_31 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 462.2 · logP 4.57 · TPSA 37.5	43.1	0.77	3.5807	-0.9885	3	7.19	462.2	4.57	37.5	3.101	0.04	0.59	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes
T15 T15	16	2 Front 2	D Reject / artefact	OSA_Lib_7 strong docking reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.6 · logP 2.05 · TPSA 8.9	46.1	0.78	2.0764	-0.9100	4	13.87	362.6	2.05	8.9	5.698	0.47	0.57	0.83	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 13.9
T15 T15	17	2 Front 2	D Reject / artefact	OSA_Lib_144 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 417.4 · logP 3.41 · TPSA 21.1	49.2	0.68	2.5527	-0.7222	0	13.14	417.4	3.41	21.1	5.791	0.47	0.54	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 13.1
T15 T15	18	2 Front 2	D Reject / artefact	OSA_Lib_288 strong docking reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.6 · logP 2.49 · TPSA 21.1	44.4	0.78	3.1121	-0.9202	5	13.32	362.6	2.49	21.1	5.404	0.47	0.51	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 13.3
T15 T15	19	2 Front 2	D Reject / artefact	OSA_Lib_354 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 500.3 · logP 6.15 · TPSA 24.7	38.7	0.74	4.2762	-0.7630	6	15.86	500.3	6.15	24.7	5.235	0.00	0.88	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 15.9
T15 T15	20	3 Front 3	D Reject / artefact	Z26395442 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 2.85 · TPSA 65.1	54.1	0.79	1.3181	-1.0965	0	17.10	280.3	2.85	65.1	1.803	0.55	0.43	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 1 protein contact clash; moderate strain Δ 17.1
T15 T15	21	3 Front 3	D Reject / artefact	KB_HAT_169 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 425.5 · logP 3.31 · TPSA 108.1	53.2	0.71	5.2454	-0.8033	0	17.25	425.5	3.31	108.1	2.209	0.41	0.63	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; moderate strain Δ 17.3
T15 T15	22	3 Front 3	D Reject / artefact	Z235511374 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 331.4 · logP 3.44 · TPSA 75.1	52.2	0.75	4.5656	-0.9705	1	18.33	331.4	3.44	75.1	2.294	0.41	0.57	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 11 protein contact clashes; moderate strain Δ 18.3
T15 T15	23	3 Front 3	D Reject / artefact	NMT-TY0566 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	54.7	0.82	2.6481	-1.1942	0	19.29	280.3	0.02	150.0	2.318	0.57	0.61	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 19.3
T15 T15	24	3 Front 3	D Reject / artefact	KB_HAT_83 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.4 · logP 0.72 · TPSA 103.1	51.6	0.83	2.4703	-1.0901	2	24.06	325.4	0.72	103.1	3.918	0.58	0.57	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes; high strain Δ 24.1
T15 T15	25	3 Front 3	D Reject / artefact	NMT-TY0565 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.3 · logP -0.26 · TPSA 144.0	54.2	0.87	3.0443	-1.2878	0	23.45	281.3	-0.26	144.0	2.509	0.57	0.49	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 23.4
T15 T15	26	3 Front 3	D Reject / artefact	Z25399134 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.4 · logP 3.20 · TPSA 70.7	51.8	0.81	3.8206	-1.0696	1	27.73	310.4	3.20	70.7	2.071	0.44	0.49	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 27.7
T15 T15	27	3 Front 3	D Reject / artefact	OHD_TB2022_44 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 335.2 · logP 3.13 · TPSA 91.1	49.3	0.79	3.1956	-1.1013	1	16.58	335.2	3.13	91.1	3.002	0.41	0.48	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 16.6
T15 T15	28	3 Front 3	D Reject / artefact	Z28597610 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 336.4 · logP 4.64 · TPSA 51.2	49.9	0.76	4.6653	-0.9964	1	14.25	336.4	4.64	51.2	2.275	0.37	0.48	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 14.2
T15 T15	29	3 Front 3	D Reject / artefact	MK29 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 342.4 · logP 4.31 · TPSA 69.9	49.7	0.77	3.4533	-1.0229	3	13.40	342.4	4.31	69.9	2.737	0.59	0.48	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 13.4
T15 T15	30	3 Front 3	D Reject / artefact	KB_chagas_68 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.4 · logP 2.12 · TPSA 60.4	48.9	0.73	4.2747	-0.9219	2	10.54	350.4	2.12	60.4	3.596	0.44	0.52	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 9 protein contact clashes
T15 T15	31	3 Front 3	D Reject / artefact	Z29395256 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.4 · logP 3.79 · TPSA 57.8	49.1	0.82	3.4784	-1.0657	3	27.35	325.4	3.79	57.8	2.481	0.44	0.55	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 27.4
T15 T15	32	3 Front 3	D Reject / artefact	NMT-TY0622 strong docking, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 381.5 · logP 1.77 · TPSA 144.0	44.1	0.89	4.0267	-1.1660	5	32.81	381.5	1.77	144.0	2.703	0.39	0.61	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 32.8
T15 T15	33	3 Front 3	D Reject / artefact	OSA_Lib_104 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 361.6 · logP 3.52 · TPSA 16.5	51.5	0.71	3.2256	-0.7926	0	15.73	361.6	3.52	16.5	4.938	0.47	0.59	0.86	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 15.7
T15 T15	34	3 Front 3	D Reject / artefact	OSA_Lib_150 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 348.5 · logP 2.10 · TPSA 21.1	48.9	0.67	2.2919	-0.7327	0	13.32	348.5	2.10	21.1	5.768	0.47	0.54	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 13.3
T15 T15	35	3 Front 3	D Reject / artefact	OSA_Lib_399 strong docking reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 376.6 · logP 3.93 · TPSA 24.7	42.6	0.75	3.5264	-0.8410	6	15.53	376.6	3.93	24.7	5.156	0.47	0.51	0.83	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 15.5
T15 T15	36	3 Front 3	D Reject / artefact	OSA_Lib_174 strong docking reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 375.5 · logP 3.04 · TPSA 33.5	44.9	0.76	3.5171	-0.8918	5	12.56	375.5	3.04	33.5	4.957	0.47	0.57	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 12.6
T15 T15	37	3 Front 3	D Reject / artefact	TC485 Hydrophobic burial looks adequate: 14% exposed (4/29 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 480.7 · logP 4.75 · TPSA 63.4	43.2	0.66	4.4765	-0.6481	4	20.56	480.7	4.75	63.4	5.335	0.04	0.63	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 20.6
T15 T15	38	4 Front 4	D Reject / artefact	Z56773904 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 328.4 · logP 3.96 · TPSA 59.3	50.1	0.74	4.6705	-0.9368	1	22.72	328.4	3.96	59.3	3.471	0.44	0.65	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 22.7
T15 T15	39	4 Front 4	D Reject / artefact	NMT-TY0581 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 297.3 · logP -0.56 · TPSA 164.2	54.0	0.86	3.8875	-1.2560	0	32.43	297.3	-0.56	164.2	2.625	0.62	0.61	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 32.4
T15 T15	40	4 Front 4	D Reject / artefact	Z24862078 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 351.5 · logP 4.28 · TPSA 46.9	47.6	0.72	4.9752	-0.9276	2	13.10	351.5	4.28	46.9	1.924	0.25	0.61	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 12 protein contact clashes; moderate strain Δ 13.1
T15 T15	41	4 Front 4	D Reject / artefact	OSA_Lib_289 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 364.5 · logP 1.34 · TPSA 30.3	51.8	0.65	3.1897	-0.6915	0	14.18	364.5	1.34	30.3	5.752	0.67	0.54	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 14.2
T15 T15	42	4 Front 4	D Reject / artefact	OSA_Lib_233 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 376.6 · logP 2.28 · TPSA 19.7	49.3	0.69	3.4558	-0.7607	1	15.18	376.6	2.28	19.7	4.951	0.47	0.59	0.86	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 15.2
T15 T15	43	4 Front 4	D Reject / artefact	Z29395300 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 327.4 · logP 2.58 · TPSA 83.6	48.2	0.80	2.7534	-1.0329	2	28.54	327.4	2.58	83.6	2.843	0.41	0.55	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 28.5
T15 T15	44	4 Front 4	D Reject / artefact	OSA_Lib_211 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 417.4 · logP 4.45 · TPSA 24.7	47.1	0.70	3.9471	-0.7988	0	14.43	417.4	4.45	24.7	5.129	0.21	0.68	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 14.4
T15 T15	45	4 Front 4	D Reject / artefact	OSA_Lib_160 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 382.0 · logP 4.03 · TPSA 19.9	47.5	0.69	2.3886	-0.7603	0	15.11	382.0	4.03	19.9	4.929	0.29	0.61	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 15.1
T15 T15	46	5 Front 5	D Reject / artefact	OHD_MV-35 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 385.9 · logP 0.85 · TPSA 108.3	55.3	0.74	5.7342	-0.8984	1	31.64	385.9	0.85	108.3	2.936	0.61	0.91	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 31.6
T15 T15	47	5 Front 5	D Reject / artefact	OHD_TbNat_137 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 374.4 · logP 1.99 · TPSA 102.3	50.6	0.59	3.8416	-0.5972	1	14.86	374.4	1.99	102.3	4.146	0.55	0.74	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 14.9
T15 T15	48	5 Front 5	D Reject / artefact	OHD_TB2021_37 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 380.9 · logP 3.65 · TPSA 33.9	50.1	0.70	3.2380	-0.8217	0	20.35	380.9	3.65	33.9	3.546	0.44	0.61	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 20.4
T15 T15	49	5 Front 5	D Reject / artefact	NMT-TY0563 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 355.4 · logP 0.77 · TPSA 149.9	50.6	0.83	3.5662	-1.1943	0	39.41	355.4	0.77	149.9	2.478	0.51	0.61	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 39.4
T15 T15	50	6 Front 6	D Reject / artefact	Z226217786 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 380.4 · logP 0.43 · TPSA 101.5	54.9	0.70	4.8193	-0.7927	0	26.02	380.4	0.43	101.5	3.146	0.73	0.57	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 26.0
T16 T16	1	1 Front 1 (non-dominated)	D Reject / artefact	NMT-TY0404 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 298.3 · logP 1.23 · TPSA 121.1	61.3	0.99	2.8351	-1.4437	0	22.03	298.3	1.23	121.1	2.525	0.58	0.45	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 22.0
T16 T16	2	1 Front 1 (non-dominated)	D Reject / artefact	TC89 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 429.6 · logP 3.56 · TPSA 91.4	56.1	0.72	4.0447	-0.6788	3	20.17	429.6	3.56	91.4	4.540	0.52	0.68	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 20.2
T16 T16	3	1 Front 1 (non-dominated)	D Reject / artefact	NMT-TY0552 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	58.8	0.94	2.4624	-1.3189	0	22.87	280.3	0.02	150.0	2.351	0.57	0.45	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 22.9
T16 T16	4	1 Front 1 (non-dominated)	D Reject / artefact	OSA_Lib_319 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 375.6 · logP 3.99 · TPSA 19.9	54.1	0.75	1.9310	-0.7582	0	14.13	375.6	3.99	19.9	4.938	0.47	0.62	0.86	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; moderate strain Δ 14.1
T16 T16	5	1 Front 1 (non-dominated)	D Reject / artefact	OSA_Lib_145 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.5 · logP 3.54 · TPSA 24.7	51.8	0.72	3.9767	-0.7262	0	17.39	362.5	3.54	24.7	5.286	0.47	0.47	0.86	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 17.4
T16 T16	6	1 Front 1 (non-dominated)	D Reject / artefact	OSA_Lib_409 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 363.5 · logP 3.80 · TPSA 32.7	52.8	0.76	3.3280	-0.8359	0	12.60	363.5	3.80	32.7	4.418	0.47	0.45	0.90	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes; moderate strain Δ 12.6
T16 T16	7	1 Front 1 (non-dominated)	D Reject / artefact	OSA_Lib_332 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 383.0 · logP 2.61 · TPSA 21.1	51.2	0.74	1.9890	-0.7554	0	13.13	383.0	2.61	21.1	5.793	0.47	0.47	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 13.1
T16 T16	8	1 Front 1 (non-dominated)	D Reject / artefact	OSA_Lib_72 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 480.3 · logP 3.09 · TPSA 21.1	47.4	0.81	3.7253	-0.9528	2	12.15	480.3	3.09	21.1	5.331	0.33	0.54	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 12.2
T16 T16	9	1 Front 1 (non-dominated)	D Reject / artefact	OHD_Leishmania_494 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 445.3 · logP 5.62 · TPSA 68.5	44.7	0.70	4.9733	-0.7186	1	8.54	445.3	5.62	68.5	3.592	0.03	0.63	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 8 protein contact clashes
T16 T16	10	1 Front 1 (non-dominated)	D Reject / artefact	OSA_Lib_163 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 347.5 · logP 3.38 · TPSA 19.9	52.7	0.76	3.6195	-0.8531	0	14.51	347.5	3.38	19.9	4.589	0.47	0.47	0.90	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 14.5
T16 T16	11	1 Front 1 (non-dominated)	D Reject / artefact	OSA_Lib_323 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 390.4 · logP 4.15 · TPSA 19.9	47.2	0.77	3.5886	-0.8884	1	13.48	390.4	4.15	19.9	4.765	0.29	0.47	0.83	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; moderate strain Δ 13.5
T16 T16	12	1 Front 1 (non-dominated)	D Reject / artefact	OSA_Lib_146 strong docking reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.5 · logP 3.54 · TPSA 24.7	44.6	0.76	4.0891	-0.7988	5	13.63	362.5	3.54	24.7	5.042	0.47	0.63	0.86	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 13.6
T16 T16	13	2 Front 2	D Reject / artefact	OHD_TB2022_43 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.4 · logP 1.83 · TPSA 100.3	55.8	0.83	3.2395	-1.0400	0	21.74	296.4	1.83	100.3	2.996	0.52	0.47	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 21.7
T16 T16	14	2 Front 2	D Reject / artefact	NMT-TY0823 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	60.5	0.90	4.3661	-1.2587	0	24.94	280.3	0.02	150.0	2.259	0.63	0.46	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 24.9
T16 T16	15	2 Front 2	D Reject / artefact	Z69130143 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 311.4 · logP 2.66 · TPSA 71.1	53.5	0.83	4.0500	-1.0810	1	17.01	311.4	2.66	71.1	1.685	0.44	0.45	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 17.0
T16 T16	16	2 Front 2	D Reject / artefact	ulfkktlib_3783 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 414.5 · logP 3.55 · TPSA 69.3	51.7	0.66	3.6743	-0.6390	1	9.28	414.5	3.55	69.3	2.892	0.44	0.65	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T16 T16	17	2 Front 2	D Reject / artefact	NMT-TY0565 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.3 · logP -0.26 · TPSA 144.0	54.7	0.90	2.9998	-1.2811	0	30.41	281.3	-0.26	144.0	2.509	0.57	0.45	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 30.4
T16 T16	18	2 Front 2	D Reject / artefact	OSA_Lib_168 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 417.4 · logP 3.41 · TPSA 21.1	52.5	0.73	2.6654	-0.7746	0	12.57	417.4	3.41	21.1	5.791	0.47	0.63	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 12.6
T16 T16	19	2 Front 2	D Reject / artefact	OSA_Lib_173 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 322.5 · logP 1.57 · TPSA 21.1	51.9	0.76	3.0632	-0.8844	2	12.44	322.5	1.57	21.1	5.203	0.64	0.56	0.86	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 12.4
T16 T16	20	2 Front 2	D Reject / artefact	OSA_Lib_7 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.6 · logP 2.05 · TPSA 8.9	48.8	0.65	2.6094	-0.6125	0	12.64	362.6	2.05	8.9	5.698	0.47	0.47	0.83	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 12.6
T16 T16	21	2 Front 2	D Reject / artefact	OSA_Lib_159 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 431.5 · logP 3.66 · TPSA 21.1	52.9	0.73	2.8985	-0.7335	0	14.81	431.5	3.66	21.1	5.753	0.47	0.65	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 14.8
T16 T16	22	2 Front 2	D Reject / artefact	OSA_Lib_118 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 391.4 · logP 2.87 · TPSA 21.1	49.5	0.79	3.7377	-0.9265	2	12.24	391.4	2.87	21.1	5.231	0.47	0.54	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 12.2
T16 T16	23	2 Front 2	D Reject / artefact	OSA_Lib_211 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 417.4 · logP 4.45 · TPSA 24.7	48.1	0.76	3.7285	-0.8342	0	14.05	417.4	4.45	24.7	5.129	0.21	0.54	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 14.1
T16 T16	24	2 Front 2	D Reject / artefact	OSA_Lib_327 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.5 · logP 2.96 · TPSA 45.9	49.7	0.75	3.8450	-0.8329	0	14.50	362.5	2.96	45.9	5.010	0.41	0.54	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; moderate strain Δ 14.5
T16 T16	25	2 Front 2	D Reject / artefact	OSA_Lib_74 strong docking reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 477.5 · logP 2.76 · TPSA 35.2	42.5	0.80	4.1862	-0.8344	4	19.65	477.5	2.76	35.2	5.477	0.41	0.54	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 19.6
T16 T16	26	2 Front 2	D Reject / artefact	OSA_Lib_167 strong docking reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 430.4 · logP 4.82 · TPSA 16.5	39.2	0.81	3.6663	-0.9017	5	13.44	430.4	4.82	16.5	4.989	0.21	0.61	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 13.4
T16 T16	27	2 Front 2	D Reject / artefact	OSA_Lib_407 Hydrophobic burial looks adequate: 24% exposed (6/25 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.5 · logP 3.54 · TPSA 24.7	38.3	0.70	4.1490	-0.6888	6	15.49	362.5	3.54	24.7	5.042	0.47	0.46	0.86	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 15.5
T16 T16	28	3 Front 3	D Reject / artefact	KB_Leish_43 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 376.5 · logP 3.93 · TPSA 56.9	56.2	0.71	4.3086	-0.7640	0	12.60	376.5	3.93	56.9	2.052	0.44	0.68	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 12.6
T16 T16	29	3 Front 3	D Reject / artefact	KB_Leish_184 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 322.4 · logP 1.69 · TPSA 103.2	54.8	0.77	3.0308	-0.9249	0	21.73	322.4	1.69	103.2	2.471	0.55	0.45	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 21.7
T16 T16	30	3 Front 3	D Reject / artefact	NMT-TY0822 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.3 · logP -0.26 · TPSA 144.0	57.7	0.87	4.4721	-1.2291	0	30.55	281.3	-0.26	144.0	2.358	0.63	0.46	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 30.5
T16 T16	31	3 Front 3	D Reject / artefact	ulfkktlib_1541 strong docking, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 329.4 · logP 3.29 · TPSA 57.8	47.7	0.79	4.1171	-0.9127	3	23.68	329.4	3.29	57.8	3.101	0.44	0.54	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 23.7
T16 T16	32	3 Front 3	D Reject / artefact	OSA_Lib_52 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.6 · logP 2.79 · TPSA 32.1	52.5	0.74	3.8897	-0.8159	0	14.43	362.6	2.79	32.1	5.366	0.47	0.61	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 14.4
T16 T16	33	3 Front 3	D Reject / artefact	OSA_Lib_10 strong docking reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 336.5 · logP 1.52 · TPSA 8.9	50.6	0.79	2.4195	-0.9090	3	13.00	336.5	1.52	8.9	5.449	0.67	0.56	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 13.0
T16 T16	34	3 Front 3	D Reject / artefact	OSA_Lib_322 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 417.4 · logP 3.27 · TPSA 21.1	51.0	0.75	2.5168	-0.7968	0	15.20	417.4	3.27	21.1	5.520	0.47	0.47	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 15.2
T16 T16	35	3 Front 3	D Reject / artefact	OSA_Lib_317 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 383.5 · logP 3.65 · TPSA 19.9	51.8	0.73	4.1660	-0.7874	0	14.10	383.5	3.65	19.9	4.664	0.47	0.47	0.86	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 14.1
T16 T16	36	3 Front 3	D Reject / artefact	OSA_Lib_24 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 358.5 · logP 1.85 · TPSA 21.1	50.7	0.75	3.4551	-0.8399	2	12.42	358.5	1.85	21.1	5.241	0.61	0.54	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 12.4
T16 T16	37	3 Front 3	D Reject / artefact	OSA_Lib_12 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 431.5 · logP 3.36 · TPSA 8.9	50.0	0.74	2.7398	-0.7705	1	13.22	431.5	3.36	8.9	5.965	0.47	0.63	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 13.2
T16 T16	38	3 Front 3	D Reject / artefact	OSA_Lib_326 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 363.5 · logP 1.54 · TPSA 47.1	50.0	0.75	4.2386	-0.8858	0	15.56	363.5	1.54	47.1	5.874	0.61	0.46	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 15.6
T16 T16	39	3 Front 3	D Reject / artefact	OSA_Lib_104 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.6 · logP 2.49 · TPSA 21.1	48.9	0.66	3.7243	-0.6464	0	14.77	362.6	2.49	21.1	5.404	0.47	0.46	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 14.8
T16 T16	40	3 Front 3	D Reject / artefact	OSA_Lib_25 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.6 · logP 2.18 · TPSA 21.1	48.7	0.78	3.4985	-0.9055	2	13.71	350.6	2.18	21.1	5.205	0.47	0.54	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 13.7
T16 T16	41	3 Front 3	D Reject / artefact	OSA_Lib_160 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 382.0 · logP 4.03 · TPSA 19.9	47.3	0.71	2.2315	-0.7276	0	14.75	382.0	4.03	19.9	4.929	0.29	0.43	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 14.8
T16 T16	42	4 Front 4	D Reject / artefact	NMT-TY0622 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 381.5 · logP 1.77 · TPSA 144.0	53.1	0.75	4.4051	-0.8486	0	27.35	381.5	1.77	144.0	2.703	0.39	0.84	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 27.3
T16 T16	43	4 Front 4	D Reject / artefact	ulfkktlib_693 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 386.4 · logP 2.41 · TPSA 81.4	49.5	0.76	5.3672	-0.8687	1	21.89	386.4	2.41	81.4	3.446	0.41	0.59	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 21.9
T16 T16	44	4 Front 4	D Reject / artefact	TC458 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 453.6 · logP 4.18 · TPSA 80.4	51.4	0.70	4.4965	-0.7046	2	21.16	453.6	4.18	80.4	5.318	0.33	0.64	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 21.2
T16 T16	45	4 Front 4	D Reject / artefact	ulfkktlib_1011 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 415.5 · logP 2.14 · TPSA 70.5	50.7	0.68	4.2001	-0.6779	1	11.53	415.5	2.14	70.5	3.832	0.44	0.65	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes
T16 T16	46	4 Front 4	D Reject / artefact	OSA_Lib_172 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 364.5 · logP 1.34 · TPSA 30.3	53.2	0.70	3.0240	-0.7203	0	13.69	364.5	1.34	30.3	5.752	0.67	0.47	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 13.7
T16 T16	47	4 Front 4	D Reject / artefact	OSA_Lib_71 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 382.5 · logP 1.58 · TPSA 39.5	50.8	0.73	4.0460	-0.7831	2	17.07	382.5	1.58	39.5	5.082	0.67	0.54	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 17.1
T16 T16	48	4 Front 4	D Reject / artefact	KB_chagas_35 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 459.4 · logP 3.33 · TPSA 77.1	41.9	0.75	4.1448	-0.7753	4	19.61	459.4	3.33	77.1	3.039	0.26	0.62	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; moderate strain Δ 19.6
T16 T16	49	5 Front 5	D Reject / artefact	KB_Leish_36 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.5 · logP 2.08 · TPSA 108.1	50.9	0.75	3.5285	-0.7960	1	29.90	350.5	2.08	108.1	3.997	0.41	0.77	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 29.9
T16 T16	50	5 Front 5	D Reject / artefact	KB_HAT_98 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 370.5 · logP 1.83 · TPSA 114.1	49.1	0.75	3.9505	-0.8940	1	33.43	370.5	1.83	114.1	4.287	0.55	0.68	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 8 protein contact clashes; high strain Δ 33.4
T17 T17	1	1 Front 1 (non-dominated)	C Suspicious	5S9T well-buried hydrophobics, native-like contacts, clean safety profile recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 239.2 · logP 0.03 · TPSA 80.0	54.2	0.00	-	-	1	-	239.2	0.03	80.0	2.992	0.76	1.00	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Native reference ligand
T17 T17	2	1 Front 1 (non-dominated)	D Reject / artefact	OHD_TbNat_133 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.3 · logP 2.08 · TPSA 106.2	52.1	0.75	3.3492	-0.7863	0	13.67	344.3	2.08	106.2	4.172	0.55	0.34	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 13.7
T17 T17	4	1 Front 1 (non-dominated)	D Reject / artefact	Z56920485 strong docking reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 348.4 · logP 1.17 · TPSA 92.0	40.7	0.78	3.8182	-0.8084	8	29.87	348.4	1.17	92.0	3.762	0.61	0.15	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 29.9
T17 T17	5	1 Front 1 (non-dominated)	D Reject / artefact	Z56911531 strong docking, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 347.4 · logP 2.81 · TPSA 90.3	35.4	0.79	5.5303	-0.8785	10	32.43	347.4	2.81	90.3	2.994	0.41	0.20	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 12 protein contact clashes; high strain Δ 32.4
T18 T18	1	1 Front 1 (non-dominated)	D Reject / artefact	Z275022726 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 333.4 · logP 3.39 · TPSA 97.9	61.2	0.75	1.8257	-0.9334	0	22.28	333.4	3.39	97.9	3.107	0.44	0.56	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 1 clash; 5 protein contact clashes; high strain Δ 22.3
T18 T18	2	1 Front 1 (non-dominated)	D Reject / artefact	Z57198680 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 255.3 · logP 0.95 · TPSA 88.3	54.8	0.83	2.5476	-1.3350	0	18.84	255.3	0.95	88.3	3.080	0.58	0.43	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes; moderate strain Δ 18.8
T18 T18	3	1 Front 1 (non-dominated)	C Suspicious	TC493 well-buried hydrophobics recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 442.7 · logP 3.31 · TPSA 43.1	49.4	0.54	3.4924	-0.6595	2	18.43	442.7	3.31	43.1	5.970	0.47	0.59	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 18.4
T18 T18	4	1 Front 1 (non-dominated)	D Reject / artefact	KB_chagas_114 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 412.9 · logP 4.11 · TPSA 76.1	50.3	0.78	1.2849	-0.8645	0	14.78	412.9	4.11	76.1	2.204	0.19	0.46	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 3 protein contact clashes; moderate strain Δ 14.8
T18 T18	5	1 Front 1 (non-dominated)	D Reject / artefact	KB_Leish_47 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.8 · logP 3.36 · TPSA 87.6	49.5	0.56	4.0012	-0.8061	0	11.95	337.8	3.36	87.6	2.664	0.41	0.51	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes
T18 T18	6	2 Front 2	D Reject / artefact	OHD_TC1_154 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 393.8 · logP 1.81 · TPSA 100.6	55.0	0.68	2.6236	-0.8283	0	16.27	393.8	1.81	100.6	3.697	0.55	0.69	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 16.3
T18 T18	7	2 Front 2	D Reject / artefact	TC271 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 297.3 · logP 2.30 · TPSA 91.4	53.7	0.77	1.5751	-0.9401	1	17.56	297.3	2.30	91.4	2.229	0.52	0.49	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; moderate strain Δ 17.6
T18 T18	8	2 Front 2	D Reject / artefact	OHD_Leishmania_68 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.4 · logP 4.20 · TPSA 68.2	51.7	0.68	2.4562	-0.8549	0	20.50	344.4	4.20	68.2	3.409	0.59	0.39	0.87	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; high strain Δ 20.5
T18 T18	9	2 Front 2	D Reject / artefact	OHD_Leishmania_467 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 333.5 · logP 2.44 · TPSA 35.2	50.8	0.64	2.8480	-0.8308	0	6.57	333.5	2.44	35.2	3.487	0.44	0.51	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T18 T18	10	2 Front 2	D Reject / artefact	KB_chagas_112 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.4 · logP 2.17 · TPSA 36.4	50.1	0.72	2.6237	-0.9328	0	30.47	321.4	2.17	36.4	3.720	0.44	0.44	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 30.5
T18 T18	11	2 Front 2	D Reject / artefact	KB_HAT_114 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 406.5 · logP 4.37 · TPSA 98.7	49.7	0.67	2.6333	-0.6380	1	26.24	406.5	4.37	98.7	2.876	0.19	0.85	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; high strain Δ 26.2
T18 T18	12	2 Front 2	D Reject / artefact	NMT-TY0842 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 249.3 · logP 0.89 · TPSA 88.3	51.0	0.70	3.9985	-1.2784	0	24.77	249.3	0.89	88.3	2.808	0.58	0.43	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 24.8
T18 T18	13	2 Front 2	D Reject / artefact	Z30000990 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 489.6 · logP 3.21 · TPSA 106.4	41.4	0.29	7.0467	-0.6092	0	12.24	489.6	3.21	106.4	2.318	0.26	0.70	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 15 protein contact clashes; moderate strain Δ 12.2
T18 T18	14	2 Front 2	D Reject / artefact	TC458 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 453.6 · logP 4.18 · TPSA 80.4	39.9	0.30	6.7567	-0.6763	2	21.66	453.6	4.18	80.4	5.318	0.33	0.57	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 10 clashes; 16 protein contact clashes; high strain Δ 21.7
T18 T18	15	3 Front 3	D Reject / artefact	KB_chagas_152 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 290.8 · logP 2.17 · TPSA 48.2	52.9	0.68	1.1079	-0.6807	1	18.55	290.8	2.17	48.2	3.706	0.59	0.66	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 1 protein contact clash; moderate strain Δ 18.6
T18 T18	16	3 Front 3	D Reject / artefact	KB_chagas_183 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 339.4 · logP 3.11 · TPSA 76.3	49.9	0.62	3.1635	-0.8111	0	13.37	339.4	3.11	76.3	4.012	0.41	0.59	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 13.4
T18 T18	17	3 Front 3	D Reject / artefact	TC409 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 366.5 · logP 2.92 · TPSA 91.7	50.4	0.68	2.1752	-0.8371	0	16.38	366.5	2.92	91.7	3.323	0.41	0.57	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; moderate strain Δ 16.4
T18 T18	18	3 Front 3	D Reject / artefact	Z104472628 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 278.3 · logP 0.90 · TPSA 101.2	51.1	0.71	3.5665	-1.1879	0	25.60	278.3	0.90	101.2	2.909	0.58	0.43	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 25.6
T18 T18	19	3 Front 3	D Reject / artefact	NMT-TY0705 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 304.4 · logP 2.00 · TPSA 89.3	46.3	0.67	3.2274	-1.0163	1	10.97	304.4	2.00	89.3	1.820	0.38	0.43	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes
T18 T18	20	4 Front 4	D Reject / artefact	ulfkktlib_1496 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 317.4 · logP -1.08 · TPSA 79.0	57.1	0.71	2.1517	-0.9133	1	28.60	317.4	-1.08	79.0	3.532	0.87	0.63	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 28.6
T18 T18	21	4 Front 4	D Reject / artefact	Z108563960 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 377.4 · logP 3.39 · TPSA 91.9	50.5	0.59	3.1887	-0.7415	0	14.03	377.4	3.39	91.9	2.005	0.41	0.56	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 14.0
T18 T18	22	4 Front 4	D Reject / artefact	NMT-TY0563 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 355.4 · logP 0.77 · TPSA 149.9	51.8	0.66	3.0589	-0.9396	0	25.47	355.4	0.77	149.9	2.478	0.51	0.52	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 25.5
T18 T18	23	4 Front 4	D Reject / artefact	Z104472626 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 250.3 · logP 0.28 · TPSA 101.2	52.8	0.70	3.8663	-1.2608	0	27.61	250.3	0.28	101.2	2.893	0.70	0.43	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 27.6
T18 T18	24	4 Front 4	D Reject / artefact	Z56854609 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.8 · logP 5.64 · TPSA 49.8	43.8	0.53	3.8396	-0.7390	0	12.63	360.8	5.64	49.8	1.874	0.03	0.69	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 12.6
T18 T18	25	4 Front 4	D Reject / artefact	OHD_Leishmania_466 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 319.4 · logP 2.43 · TPSA 46.0	47.0	0.62	1.8435	-0.6905	1	10.21	319.4	2.43	46.0	4.228	0.44	0.57	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes
T18 T18	26	4 Front 4	D Reject / artefact	KB_chagas_64 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 418.5 · logP 3.13 · TPSA 77.3	44.2	0.41	5.3300	-0.6841	1	12.18	418.5	3.13	77.3	2.114	0.37	0.70	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 12 protein contact clashes; moderate strain Δ 12.2
T18 T18	27	4 Front 4	D Reject / artefact	KB_chagas_214 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 414.4 · logP 2.98 · TPSA 80.0	43.1	0.53	3.6179	-0.6742	1	11.95	414.4	2.98	80.0	3.544	0.26	0.63	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T18 T18	28	4 Front 4	D Reject / artefact	ulfkktlib_2994 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 400.5 · logP 4.80 · TPSA 64.4	36.8	0.59	2.9651	-0.6703	2	14.01	400.5	4.80	64.4	3.623	0.00	0.69	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 14.0
T18 T18	29	5 Front 5	D Reject / artefact	Z130192198 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.4 · logP 1.63 · TPSA 51.5	50.8	0.56	3.0535	-0.7095	0	17.15	338.4	1.63	51.5	3.192	0.61	0.51	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 17.2
T18 T18	30	5 Front 5	D Reject / artefact	KB_chagas_173 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 423.5 · logP 1.39 · TPSA 63.9	49.0	0.52	3.8754	-0.6670	0	19.87	423.5	1.39	63.9	3.928	0.64	0.47	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 19.9
T18 T18	31	5 Front 5	D Reject / artefact	Z56811143 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 423.9 · logP 3.53 · TPSA 75.3	48.8	0.57	3.3275	-0.7292	0	19.41	423.9	3.53	75.3	2.288	0.37	0.59	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 19.4
T18 T18	32	5 Front 5	D Reject / artefact	OHD_TB2021_104 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.5 · logP 4.22 · TPSA 41.5	46.9	0.61	2.8064	-0.8292	1	15.32	325.5	4.22	41.5	2.336	0.44	0.49	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 15.3
T18 T18	33	5 Front 5	D Reject / artefact	KB_chagas_34 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 433.5 · logP 1.79 · TPSA 56.2	46.8	0.56	3.4575	-0.6988	2	13.37	433.5	1.79	56.2	4.590	0.61	0.63	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 13.4
T18 T18	34	5 Front 5	D Reject / artefact	Z56774554 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 426.5 · logP 3.61 · TPSA 94.5	44.7	0.38	5.7946	-0.6975	0	14.90	426.5	3.61	94.5	3.925	0.52	0.61	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 17 clashes; 9 protein contact clashes; moderate strain Δ 14.9
T18 T18	35	5 Front 5	D Reject / artefact	Z1954804578 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 264.3 · logP 0.59 · TPSA 101.2	49.1	0.65	4.2402	-1.1896	0	27.62	264.3	0.59	101.2	2.925	0.58	0.43	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 27.6
T18 T18	36	5 Front 5	D Reject / artefact	Z57159620 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 345.4 · logP 4.54 · TPSA 51.1	45.2	0.45	4.8964	-0.7472	1	12.29	345.4	4.54	51.1	2.787	0.37	0.77	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 7 protein contact clashes; moderate strain Δ 12.3
T18 T18	37	5 Front 5	D Reject / artefact	ulfkktlib_1655 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 449.5 · logP 3.99 · TPSA 88.1	42.3	0.28	6.0596	-0.5243	0	16.09	449.5	3.99	88.1	2.826	0.37	0.73	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 18 clashes; 9 protein contact clashes; moderate strain Δ 16.1
T18 T18	38	5 Front 5	D Reject / artefact	Z18770259 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 363.5 · logP 5.92 · TPSA 20.3	39.3	0.57	3.6870	-0.8319	2	18.73	363.5	5.92	20.3	2.124	0.03	0.69	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes; moderate strain Δ 18.7
T18 T18	39	5 Front 5	D Reject / artefact	KB_HAT_38 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 411.5 · logP 4.43 · TPSA 76.4	39.7	0.45	4.6031	-0.6668	1	13.62	411.5	4.43	76.4	2.061	0.15	0.57	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 13.6
T18 T18	40	6 Front 6	D Reject / artefact	KB_chagas_164 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.4 · logP 1.85 · TPSA 108.1	50.0	0.62	3.2898	-0.9138	0	26.23	338.4	1.85	108.1	3.506	0.55	0.56	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 26.2
T18 T18	41	6 Front 6	D Reject / artefact	Z1530532754 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 404.0 · logP 3.94 · TPSA 30.0	47.1	0.53	3.8961	-0.7673	0	15.09	404.0	3.94	30.0	2.279	0.41	0.51	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 15.1
T18 T18	42	6 Front 6	D Reject / artefact	Z266764884 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 322.4 · logP 3.11 · TPSA 79.9	46.5	0.53	3.3989	-0.7316	0	21.50	322.4	3.11	79.9	2.104	0.41	0.46	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 21.5
T18 T18	43	6 Front 6	D Reject / artefact	MK151 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 409.5 · logP 3.80 · TPSA 100.6	44.4	0.59	3.3705	-0.7905	2	25.07	409.5	3.80	100.6	3.511	0.49	0.61	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 25.1
T18 T18	44	6 Front 6	D Reject / artefact	KB_Leish_32 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 466.6 · logP 2.53 · TPSA 88.9	41.1	0.40	4.8357	-0.5806	1	16.40	466.6	2.53	88.9	3.054	0.37	0.57	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 6 protein contact clashes; moderate strain Δ 16.4
T18 T18	45	6 Front 6	D Reject / artefact	KB_Leish_36 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.5 · logP 2.08 · TPSA 108.1	42.7	0.55	3.8317	-0.7922	2	17.62	350.5	2.08	108.1	3.977	0.41	0.59	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 17.6
T18 T18	46	6 Front 6	D Reject / artefact	KB_chagas_188 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 422.5 · logP 4.60 · TPSA 71.3	38.4	0.51	3.3031	-0.6057	3	13.22	422.5	4.60	71.3	2.798	0.15	0.77	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 13.2
T18 T18	47	7 Front 7	D Reject / artefact	Z33598736 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 386.5 · logP 3.47 · TPSA 75.3	47.5	0.50	3.9784	-0.6890	0	23.31	386.5	3.47	75.3	1.928	0.41	0.57	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 23.3
T18 T18	48	7 Front 7	D Reject / artefact	Z46033738 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 292.3 · logP 3.93 · TPSA 57.5	47.0	0.48	3.7775	-0.7445	1	10.12	292.3	3.93	57.5	2.282	0.59	0.54	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 9 protein contact clashes
T18 T18	49	7 Front 7	D Reject / artefact	KB_HAT_169 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 425.5 · logP 3.31 · TPSA 108.1	47.4	0.51	3.6312	-0.6452	0	24.07	425.5	3.31	108.1	2.209	0.41	0.61	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 24.1
T18 T18	50	7 Front 7	D Reject / artefact	NMT-TY1020 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.3 · logP 0.30 · TPSA 119.7	47.7	0.55	5.0813	-1.0632	0	33.33	310.3	0.30	119.7	3.048	0.70	0.43	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 33.3
T19 T19	1	1 Front 1 (non-dominated)	D Reject / artefact	Z44312036 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 252.3 · logP 3.95 · TPSA 49.8	55.7	0.84	1.3775	-1.3816	0	9.06	252.3	3.95	49.8	2.401	0.55	0.13	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes
T19 T19	2	1 Front 1 (non-dominated)	D Reject / artefact	Z56843767 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 289.3 · logP 3.29 · TPSA 59.3	54.2	0.71	3.7495	-1.3758	0	11.32	289.3	3.29	59.3	2.261	0.55	0.27	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 10 protein contact clashes
T19 T19	3	1 Front 1 (non-dominated)	D Reject / artefact	OHD_Babesia_33 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.8 · logP 4.07 · TPSA 62.2	50.6	0.72	3.4307	-1.2775	2	6.13	338.8	4.07	62.2	2.359	0.44	0.25	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes
T19 T19	4	1 Front 1 (non-dominated)	D Reject / artefact	Z56854609 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.8 · logP 5.64 · TPSA 49.8	43.8	0.67	3.5688	-1.1838	0	6.29	360.8	5.64	49.8	1.874	0.03	0.21	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 6 protein contact clashes
T19 T19	5	2 Front 2	D Reject / artefact	OHD_Leishmania_93 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 287.3 · logP 0.75 · TPSA 62.2	55.3	0.82	1.2375	-1.2714	0	16.25	287.3	0.75	62.2	4.165	0.67	0.22	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 1 protein contact clash; moderate strain Δ 16.2
T19 T19	6	2 Front 2	D Reject / artefact	ulfkktlib_307 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 311.3 · logP 3.05 · TPSA 76.4	52.6	0.81	2.2848	-1.3490	1	10.86	311.3	3.05	76.4	2.339	0.44	0.22	0.92	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes
T19 T19	7	2 Front 2	D Reject / artefact	Z49732247 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 311.3 · logP 1.70 · TPSA 107.9	50.4	0.70	3.3501	-1.2636	2	13.29	311.3	1.70	107.9	2.498	0.55	0.22	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 13.3
T19 T19	8	2 Front 2	D Reject / artefact	OHD_TB2021_75 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 369.5 · logP 2.86 · TPSA 86.9	48.2	0.76	1.9419	-1.1147	2	9.78	369.5	2.86	86.9	3.481	0.41	0.23	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T19 T19	9	2 Front 2	D Reject / artefact	ulfkktlib_971 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 313.4 · logP 5.36 · TPSA 43.1	48.7	0.74	2.9995	-1.3061	1	8.31	313.4	5.36	43.1	2.249	0.33	0.21	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes
T19 T19	10	2 Front 2	D Reject / artefact	Z46148416 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 364.9 · logP 5.70 · TPSA 45.8	42.7	0.72	2.9990	-1.2207	0	19.18	364.9	5.70	45.8	2.344	0.03	0.17	0.37	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 19.2
T19 T19	11	2 Front 2	D Reject / artefact	OHD_Leishmania_53 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 361.8 · logP 5.20 · TPSA 50.3	39.8	0.57	4.6094	-1.1797	0	6.27	361.8	5.20	50.3	2.606	0.03	0.21	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 10 protein contact clashes
T19 T19	12	2 Front 2	D Reject / artefact	Z27782962 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 373.8 · logP 5.45 · TPSA 46.9	40.5	0.62	3.8020	-1.1594	0	10.33	373.8	5.45	46.9	1.779	0.03	0.15	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes
T19 T19	13	3 Front 3	D Reject / artefact	OHD_TB2021_30 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 303.3 · logP 1.26 · TPSA 105.2	53.5	0.81	2.2722	-1.3959	0	24.00	303.3	1.26	105.2	2.740	0.58	0.28	0.33	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; high strain Δ 24.0
T19 T19	14	3 Front 3	D Reject / artefact	ulfkktlib_605 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 290.4 · logP 2.90 · TPSA 30.2	50.1	0.74	3.2569	-1.4485	1	12.55	290.4	2.90	30.2	3.022	0.55	0.21	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 12.5
T19 T19	15	3 Front 3	D Reject / artefact	Z49614230 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 298.3 · logP 1.43 · TPSA 110.4	53.0	0.73	2.9098	-1.3211	1	15.25	298.3	1.43	110.4	2.505	0.64	0.20	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 15.2
T19 T19	16	3 Front 3	D Reject / artefact	Z19750428 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 363.4 · logP 5.33 · TPSA 51.5	42.2	0.67	3.1130	-1.1637	1	12.01	363.4	5.33	51.5	1.985	0.03	0.29	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 12.0
T19 T19	17	3 Front 3	D Reject / artefact	Z56773008 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 340.4 · logP 5.86 · TPSA 73.6	39.8	0.69	2.8781	-1.1870	0	10.67	340.4	5.86	73.6	2.428	0.00	0.23	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes
T19 T19	18	3 Front 3	D Reject / artefact	OHD_Leishmania_77 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 395.4 · logP 5.11 · TPSA 44.0	38.4	0.62	3.4118	-1.0461	1	11.28	395.4	5.11	44.0	3.280	0.07	0.14	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T19 T19	19	3 Front 3	D Reject / artefact	Z27787239 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 432.3 · logP 5.86 · TPSA 46.9	39.2	0.53	4.8032	-1.1168	0	7.56	432.3	5.86	46.9	1.877	0.03	0.23	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 9 protein contact clashes
T19 T19	20	3 Front 3	D Reject / artefact	Z27787183 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 418.3 · logP 5.55 · TPSA 46.9	38.4	0.51	5.0760	-1.1272	0	7.63	418.3	5.55	46.9	1.818	0.03	0.21	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 10 protein contact clashes
T19 T19	21	4 Front 4	D Reject / artefact	KB_HAT_83 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.4 · logP 0.72 · TPSA 103.1	47.4	0.70	2.6158	-1.1906	2	23.19	325.4	0.72	103.1	3.841	0.58	0.28	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 23.2
T19 T19	22	4 Front 4	D Reject / artefact	OHD_TC1_13 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 358.4 · logP 2.66 · TPSA 66.0	47.1	0.67	3.8703	-1.2608	0	17.42	358.4	2.66	66.0	3.444	0.44	0.24	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 17.4
T19 T19	23	4 Front 4	D Reject / artefact	Z19696461 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 352.4 · logP 2.97 · TPSA 80.9	46.1	0.56	5.0467	-1.2712	1	11.07	352.4	2.97	80.9	2.304	0.52	0.20	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 12 protein contact clashes
T19 T19	24	4 Front 4	D Reject / artefact	Z49719002 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.7 · logP 1.69 · TPSA 110.9	48.1	0.70	4.3335	-1.5638	0	38.35	280.7	1.69	110.9	2.708	0.55	0.28	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 38.3
T19 T19	25	4 Front 4	D Reject / artefact	KB_Leish_101 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.5 · logP 2.23 · TPSA 70.9	44.9	0.62	4.3678	-1.2178	0	27.67	341.5	2.23	70.9	4.781	0.44	0.23	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 27.7
T19 T19	26	4 Front 4	D Reject / artefact	Z56850314 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.4 · logP 3.72 · TPSA 79.5	44.4	0.70	4.4688	-1.4015	1	27.08	350.4	3.72	79.5	3.857	0.41	0.17	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 27.1
T19 T19	27	4 Front 4	D Reject / artefact	OHD_Leishmania_75 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 302.4 · logP 2.98 · TPSA 56.9	46.1	0.67	4.3781	-1.3816	1	23.40	302.4	2.98	56.9	3.190	0.44	0.24	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 23.4
T19 T19	28	4 Front 4	D Reject / artefact	OHD_TB2021_31 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.4 · logP 2.51 · TPSA 101.6	46.2	0.67	3.5665	-1.2388	0	22.16	344.4	2.51	101.6	2.494	0.37	0.21	0.34	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 22.2
T19 T19	29	4 Front 4	D Reject / artefact	Z235544486 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 377.5 · logP 4.14 · TPSA 68.0	42.4	0.64	3.3575	-1.1681	2	11.52	377.5	4.14	68.0	2.234	0.25	0.23	0.40	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes
T19 T19	30	4 Front 4	D Reject / artefact	OSA_Lib_211 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 417.4 · logP 4.45 · TPSA 24.7	38.8	0.55	4.8229	-1.1578	0	14.93	417.4	4.45	24.7	5.129	0.21	0.25	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 8 protein contact clashes; moderate strain Δ 14.9
T19 T19	31	4 Front 4	D Reject / artefact	KB_Leish_77 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 398.4 · logP 2.97 · TPSA 121.4	38.3	0.38	6.4668	-1.0451	0	10.40	398.4	2.97	121.4	2.629	0.26	0.23	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 17 protein contact clashes
T19 T19	32	4 Front 4	D Reject / artefact	Z46148418 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 376.4 · logP 4.76 · TPSA 75.2	42.2	0.68	2.7557	-1.1154	0	29.71	376.4	4.76	75.2	2.471	0.15	0.23	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; high strain Δ 29.7
T19 T19	33	4 Front 4	D Reject / artefact	Z28139319 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 383.5 · logP 5.11 · TPSA 56.2	38.6	0.50	4.7849	-1.0350	0	10.97	383.5	5.11	56.2	1.839	0.07	0.23	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 8 protein contact clashes
T19 T19	34	4 Front 4	D Reject / artefact	Z27787186 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 448.3 · logP 5.56 · TPSA 56.2	35.9	0.47	5.0979	-1.0398	1	10.90	448.3	5.56	56.2	1.895	0.03	0.22	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 9 protein contact clashes
T19 T19	35	5 Front 5	D Reject / artefact	Z16382127 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 403.5 · logP 1.21 · TPSA 106.8	47.3	0.55	5.2301	-1.1868	0	22.58	403.5	1.21	106.8	2.899	0.58	0.25	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 13 protein contact clashes; high strain Δ 22.6
T19 T19	36	5 Front 5	D Reject / artefact	Z48598167 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 320.4 · logP 3.58 · TPSA 42.5	46.5	0.65	3.1046	-1.1720	0	25.01	320.4	3.58	42.5	2.680	0.44	0.21	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 25.0
T19 T19	37	5 Front 5	D Reject / artefact	Z45956720 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 307.3 · logP 4.13 · TPSA 51.6	46.3	0.49	4.6868	-1.0927	0	14.80	307.3	4.13	51.6	2.252	0.55	0.21	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 14.8
T19 T19	38	5 Front 5	D Reject / artefact	Z226979504 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 347.4 · logP 4.02 · TPSA 69.1	47.5	0.60	4.5486	-1.2735	1	16.45	347.4	4.02	69.1	2.392	0.55	0.23	0.36	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 16.4
T19 T19	39	5 Front 5	D Reject / artefact	Z56960414 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 331.4 · logP 4.04 · TPSA 58.9	47.3	0.65	4.5467	-1.3722	0	20.98	331.4	4.04	58.9	2.369	0.44	0.23	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 21.0
T19 T19	40	5 Front 5	D Reject / artefact	Z56911531 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 348.4 · logP 0.89 · TPSA 92.0	48.6	0.69	2.6773	-1.1947	1	24.41	348.4	0.89	92.0	3.601	0.58	0.26	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes; high strain Δ 24.4
T19 T19	41	5 Front 5	D Reject / artefact	Z49628521 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 331.3 · logP 2.63 · TPSA 90.8	46.5	0.58	4.6994	-1.2436	0	17.02	331.3	2.63	90.8	2.343	0.41	0.31	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; moderate strain Δ 17.0
T19 T19	42	5 Front 5	D Reject / artefact	ulfkktlib_445 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 427.3 · logP 3.78 · TPSA 68.4	44.1	0.57	3.5325	-1.0015	1	17.90	427.3	3.78	68.4	2.699	0.44	0.21	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 17.9
T19 T19	43	5 Front 5	D Reject / artefact	Z56795021 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 332.4 · logP 3.83 · TPSA 84.1	42.9	0.62	4.8125	-1.3282	1	23.62	332.4	3.83	84.1	2.951	0.41	0.13	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 23.6
T19 T19	44	5 Front 5	D Reject / artefact	Z28296909 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 437.5 · logP 4.68 · TPSA 79.4	39.2	0.48	5.2254	-1.0446	0	13.62	437.5	4.68	79.4	2.119	0.12	0.27	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 13 protein contact clashes; moderate strain Δ 13.6
T19 T19	45	5 Front 5	D Reject / artefact	KB_Leish_175 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 402.5 · logP 3.87 · TPSA 117.4	38.9	0.55	4.3197	-1.0219	4	20.68	402.5	3.87	117.4	2.957	0.37	0.25	0.37	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 20.7
T19 T19	46	5 Front 5	D Reject / artefact	Z56770542 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 355.5 · logP 5.78 · TPSA 29.4	38.2	0.62	3.9062	-1.2124	0	15.91	355.5	5.78	29.4	3.227	0.03	0.21	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 15.9
T19 T19	47	5 Front 5	D Reject / artefact	Z45612906 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 394.5 · logP 5.38 · TPSA 59.1	38.1	0.59	4.0341	-1.2018	0	13.28	394.5	5.38	59.1	1.934	0.03	0.14	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 10 protein contact clashes; moderate strain Δ 13.3
T19 T19	48	6 Front 6	D Reject / artefact	KB_HAT_101 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 370.5 · logP 2.04 · TPSA 114.1	44.5	0.68	3.0034	-1.1617	1	21.67	370.5	2.04	114.1	4.104	0.41	0.25	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 21.7
T19 T19	49	6 Front 6	D Reject / artefact	Z27167073 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 387.5 · logP 4.52 · TPSA 72.7	41.8	0.62	3.4150	-1.1037	0	18.35	387.5	4.52	72.7	2.188	0.18	0.21	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 18.4
T19 T19	50	6 Front 6	D Reject / artefact	Z56773904 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 327.4 · logP 4.54 · TPSA 58.0	42.4	0.56	4.9359	-1.2264	0	22.55	327.4	4.54	58.0	2.582	0.37	0.15	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 22.5
T20 T20	1	1 Front 1 (non-dominated)	D Reject / artefact	TC345 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 222.2 · logP -0.19 · TPSA 107.0	66.2	0.92	1.8496	-1.2639	0	13.76	222.2	-0.19	107.0	3.167	0.76	0.71	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; moderate strain Δ 13.8
T20 T20	2	1 Front 1 (non-dominated)	D Reject / artefact	OHD_TB2021_30 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 303.3 · logP 1.26 · TPSA 105.2	60.0	0.69	2.9404	-0.8243	1	9.73	303.3	1.26	105.2	2.740	0.58	0.91	0.33	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T20 T20	3	1 Front 1 (non-dominated)	D Reject / artefact	Z56763036 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 322.4 · logP 3.29 · TPSA 87.0	57.9	0.74	1.8745	-0.7558	1	14.58	322.4	3.29	87.0	3.616	0.55	0.87	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; moderate strain Δ 14.6
T20 T20	4	1 Front 1 (non-dominated)	D Reject / artefact	OHD_ACDS_29 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.4 · logP 2.77 · TPSA 106.8	55.7	0.80	2.6919	-1.0156	2	6.86	326.4	2.77	106.8	3.078	0.41	0.70	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T20 T20	5	1 Front 1 (non-dominated)	D Reject / artefact	KB_HAT_98 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 369.5 · logP 2.41 · TPSA 112.8	55.6	0.74	2.5020	-0.7666	0	18.54	369.5	2.41	112.8	3.684	0.41	0.78	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; moderate strain Δ 18.5
T20 T20	6	1 Front 1 (non-dominated)	D Reject / artefact	TC131 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 345.4 · logP 5.53 · TPSA 41.5	49.2	0.61	3.3315	-0.7575	0	6.92	345.4	5.53	41.5	3.055	0.21	0.73	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes
T20 T20	7	1 Front 1 (non-dominated)	D Reject / artefact	OHD_TB2021_31 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.4 · logP 2.51 · TPSA 101.6	52.6	0.57	3.8816	-0.7220	1	9.08	344.4	2.51	101.6	2.494	0.37	0.85	0.34	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T20 T20	8	1 Front 1 (non-dominated)	D Reject / artefact	KB_HAT_96 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 414.5 · logP 2.35 · TPSA 136.6	47.0	0.54	3.8549	-0.5808	4	12.69	414.5	2.35	136.6	3.562	0.34	0.81	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes; moderate strain Δ 12.7
T20 T20	9	1 Front 1 (non-dominated)	C Suspicious	TC493 well-buried hydrophobics recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 441.7 · logP 4.73 · TPSA 41.9	41.3	0.45	4.3339	-0.5406	5	17.86	441.7	4.73	41.9	5.106	0.21	0.38	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 17.9
T20 T20	10	2 Front 2	D Reject / artefact	Z2940609369 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 271.3 · logP 2.23 · TPSA 72.7	58.5	0.75	2.0178	-0.9063	0	11.56	271.3	2.23	72.7	2.818	0.55	0.81	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T20 T20	11	2 Front 2	D Reject / artefact	Z25747797 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 404.5 · logP 1.77 · TPSA 121.6	57.5	0.58	3.0716	-0.5716	2	26.56	404.5	1.77	121.6	3.696	0.55	0.68	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 3 clashes; 6 protein contact clashes; high strain Δ 26.6
T20 T20	12	2 Front 2	D Reject / artefact	OHD_TB2021_100 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 292.8 · logP 0.74 · TPSA 79.1	55.0	0.65	3.2500	-0.8558	0	14.78	292.8	0.74	79.1	4.329	0.61	0.70	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 14.8
T20 T20	13	2 Front 2	D Reject / artefact	OHD_TB2021_1 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 352.3 · logP 3.44 · TPSA 41.8	51.1	0.71	1.6836	-0.7087	4	9.13	352.3	3.44	41.8	3.529	0.44	0.73	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes
T20 T20	14	2 Front 2	D Reject / artefact	OHD_ACDS_25 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.2 · logP 5.05 · TPSA 57.6	54.1	0.70	2.5782	-0.8176	0	12.01	344.2	5.05	57.6	2.481	0.25	0.87	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 12.0
T20 T20	15	3 Front 3	D Reject / artefact	Z57176222 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 302.2 · logP 1.99 · TPSA 131.4	54.9	0.68	2.4223	-0.7703	0	13.40	302.2	1.99	131.4	2.545	0.45	0.71	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 13.4
T20 T20	16	3 Front 3	D Reject / artefact	MK29 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 342.4 · logP 4.31 · TPSA 69.9	52.0	0.69	2.5793	-0.7928	4	15.57	342.4	4.31	69.9	2.737	0.59	0.61	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 15.6
T20 T20	17	3 Front 3	D Reject / artefact	Z31232118 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 345.8 · logP 5.56 · TPSA 37.8	50.6	0.59	3.1229	-0.6966	0	8.88	345.8	5.56	37.8	1.820	0.21	0.85	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes
T20 T20	18	3 Front 3	D Reject / artefact	KB_Leish_168 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 372.5 · logP 2.76 · TPSA 101.0	49.8	0.60	3.3518	-0.7009	2	16.99	372.5	2.76	101.0	3.907	0.41	0.78	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 17.0
T20 T20	19	3 Front 3	D Reject / artefact	Z59307873 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 433.9 · logP 3.68 · TPSA 82.6	46.1	0.52	3.9869	-0.6348	2	11.22	433.9	3.68	82.6	2.774	0.41	0.53	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T20 T20	20	3 Front 3	D Reject / artefact	OHD_Leishmania_324 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 412.4 · logP 6.27 · TPSA 51.9	46.2	0.67	2.4676	-0.7227	2	11.40	412.4	6.27	51.9	2.850	0.03	0.83	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes
T20 T20	21	3 Front 3	D Reject / artefact	KB_Leish_102 39% of hydrophobic surface appears solvent-exposed (7/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.4 · logP 1.57 · TPSA 50.9	46.0	0.69	2.9889	-0.9000	7	16.48	310.4	1.57	50.9	4.564	0.61	0.43	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 7 protein contact clashes; moderate strain Δ 16.5
T20 T20	22	3 Front 3	D Reject / artefact	Z29884022 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.4 · logP 3.24 · TPSA 60.7	42.7	0.62	2.5936	-0.6426	10	12.49	337.4	3.24	60.7	2.718	0.44	0.53	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 12.5
T20 T20	23	4 Front 4	D Reject / artefact	OHD_TC2_69 well-buried hydrophobics, native-like contacts, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 283.3 · logP -2.26 · TPSA 112.2	55.6	0.65	3.1796	-0.9042	2	33.67	283.3	-2.26	112.2	4.898	0.87	0.87	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 33.7
T20 T20	24	4 Front 4	D Reject / artefact	KB_chagas_164 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.4 · logP 1.85 · TPSA 108.1	51.6	0.59	4.1996	-0.8819	2	15.61	338.4	1.85	108.1	3.506	0.55	0.76	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 15.6
T20 T20	25	4 Front 4	D Reject / artefact	ulfkktlib_1019 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 411.5 · logP 3.78 · TPSA 84.2	49.8	0.50	3.6627	-0.5615	1	16.06	411.5	3.78	84.2	2.191	0.41	0.83	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 16.1
T20 T20	26	4 Front 4	D Reject / artefact	NMT-TY0411 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 313.4 · logP 0.81 · TPSA 147.1	49.4	0.62	4.1258	-0.9680	0	25.12	313.4	0.81	147.1	2.829	0.45	0.71	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 25.1
T20 T20	27	4 Front 4	D Reject / artefact	Z44355105 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.4 · logP 3.20 · TPSA 62.7	48.3	0.61	3.6778	-0.8200	0	22.66	344.4	3.20	62.7	2.304	0.41	0.61	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 22.7
T20 T20	28	4 Front 4	D Reject / artefact	Z31231479 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 340.4 · logP 4.64 · TPSA 67.8	50.5	0.55	3.4010	-0.6960	0	12.32	340.4	4.64	67.8	2.022	0.37	0.81	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 12.3
T20 T20	29	4 Front 4	D Reject / artefact	OSA_Lib_316 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 427.6 · logP 2.76 · TPSA 44.1	46.6	0.61	2.6633	-0.5636	3	18.25	427.6	2.76	44.1	5.217	0.44	0.70	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 18.2
T20 T20	30	4 Front 4	D Reject / artefact	KB_Leish_1 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 464.4 · logP 3.89 · TPSA 63.0	46.3	0.55	3.8045	-0.6420	0	19.48	464.4	3.89	63.0	4.256	0.33	0.70	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 19.5
T20 T20	31	4 Front 4	D Reject / artefact	Z1037335832 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.4 · logP 5.18 · TPSA 58.0	47.3	0.56	3.4333	-0.6787	2	12.97	341.4	5.18	58.0	2.443	0.25	0.78	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 13.0
T20 T20	32	4 Front 4	D Reject / artefact	Z223755400 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 381.4 · logP 4.43 · TPSA 88.6	44.3	0.51	4.3181	-0.6539	2	15.31	381.4	4.43	88.6	2.756	0.15	0.81	0.40	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 5 protein contact clashes; moderate strain Δ 15.3
T20 T20	33	5 Front 5	D Reject / artefact	Z56891526 well-buried hydrophobics, native-like contacts, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP -0.53 · TPSA 92.0	55.2	0.62	2.7666	-0.8002	1	28.69	280.3	-0.53	92.0	3.788	0.78	0.91	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 28.7
T20 T20	34	5 Front 5	D Reject / artefact	OHD_TB2019_3 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 469.4 · logP 1.84 · TPSA 82.6	52.0	0.52	3.7709	-0.6561	0	14.67	469.4	1.84	82.6	3.668	0.58	0.83	0.36	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 14.7
T20 T20	35	5 Front 5	D Reject / artefact	KB_HAT_116 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 418.3 · logP 2.94 · TPSA 99.2	50.9	0.52	4.1070	-0.6663	0	25.23	418.3	2.94	99.2	2.795	0.41	0.91	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 25.2
T20 T20	36	5 Front 5	D Reject / artefact	OHD_TC1_151 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 393.8 · logP 1.81 · TPSA 100.6	50.8	0.58	3.7445	-0.7742	0	26.75	393.8	1.81	100.6	3.681	0.55	0.74	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 26.8
T20 T20	37	5 Front 5	D Reject / artefact	ulfkktlib_2067 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 354.4 · logP 2.54 · TPSA 96.9	49.7	0.55	3.5174	-0.6946	2	15.71	354.4	2.54	96.9	2.955	0.44	0.83	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 15.7
T20 T20	38	5 Front 5	D Reject / artefact	KB_HAT_30 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 357.4 · logP 2.05 · TPSA 105.8	50.0	0.53	3.7946	-0.6877	2	15.04	357.4	2.05	105.8	2.088	0.44	0.81	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 15.0
T20 T20	39	5 Front 5	D Reject / artefact	OHD_Leishmania_116 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 323.4 · logP 1.95 · TPSA 62.5	52.2	0.60	3.1688	-0.7195	2	22.29	323.4	1.95	62.5	2.868	0.55	0.78	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 22.3
T20 T20	40	5 Front 5	D Reject / artefact	NMT-TY0622 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 381.5 · logP 1.77 · TPSA 144.0	47.5	0.55	4.6447	-0.8592	0	30.50	381.5	1.77	144.0	2.703	0.39	0.85	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 30.5
T20 T20	41	5 Front 5	D Reject / artefact	OHD_Leishmania_376 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 349.4 · logP 2.66 · TPSA 106.8	47.1	0.48	4.7688	-0.7193	2	15.25	349.4	2.66	106.8	3.285	0.41	0.76	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 15.2
T20 T20	42	5 Front 5	D Reject / artefact	OSA_Lib_280 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 433.7 · logP 2.67 · TPSA 24.3	41.5	0.55	2.9092	-0.5149	6	18.40	433.7	2.67	24.3	5.586	0.44	0.66	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; moderate strain Δ 18.4
T20 T20	43	5 Front 5	D Reject / artefact	Z48856699 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 386.5 · logP 5.51 · TPSA 66.9	42.7	0.52	3.6442	-0.6440	0	17.42	386.5	5.51	66.9	2.100	0.03	0.74	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 17.4
T20 T20	44	5 Front 5	D Reject / artefact	OSA_Lib_303 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 398.6 · logP 3.42 · TPSA 29.4	46.3	0.52	2.9399	-0.4723	2	16.07	398.6	3.42	29.4	4.902	0.44	0.76	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; moderate strain Δ 16.1
T20 T20	45	5 Front 5	D Reject / artefact	Z56857258 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 461.5 · logP 5.13 · TPSA 103.5	39.0	0.58	2.6814	-0.5316	7	14.02	461.5	5.13	103.5	3.434	0.00	0.91	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; moderate strain Δ 14.0
T20 T20	46	5 Front 5	D Reject / artefact	OHD_TbNat_70 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 488.7 · logP 5.18 · TPSA 98.0	37.6	0.53	3.3688	-0.5476	13	27.55	488.7	5.18	98.0	5.044	0.15	0.70	0.38	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 27.6
T20 T20	47	6 Front 6	D Reject / artefact	TC225 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 420.0 · logP 1.11 · TPSA 79.0	49.8	0.57	3.6351	-0.6810	4	25.43	420.0	1.11	79.0	4.242	0.61	0.83	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 1 protein contact clash; high strain Δ 25.4
T20 T20	48	6 Front 6	D Reject / artefact	Z17094078 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 401.4 · logP 2.23 · TPSA 131.3	49.9	0.60	2.8258	-0.6529	3	18.28	401.4	2.23	131.3	2.158	0.34	0.91	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 18.3
T20 T20	49	6 Front 6	D Reject / artefact	Z1924722291 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 429.5 · logP 3.61 · TPSA 86.2	47.8	0.50	3.5681	-0.5393	1	22.70	429.5	3.61	86.2	3.608	0.41	0.91	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 22.7
T20 T20	50	6 Front 6	D Reject / artefact	Z57183373 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 286.2 · logP 2.23 · TPSA 111.1	49.2	0.55	4.3650	-0.8968	0	31.35	286.2	2.23	111.1	2.753	0.52	0.71	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 31.3
T21 T21	1	1 Front 1 (non-dominated)	D Reject / artefact	Z104482518 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 189.2 · logP 2.19 · TPSA 53.1	64.8	0.87	0.6796	-1.7851	0	8.29	189.2	2.19	53.1	1.718	0.59	0.90	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes
T21 T21	2	1 Front 1 (non-dominated)	C Suspicious	TC229 strong docking, well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 330.5 · logP 4.31 · TPSA 40.5	63.1	0.77	1.3705	-1.0594	3	12.74	330.5	4.31	40.5	4.955	0.59	0.76	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 5 clashes; 3 protein contact clashes; moderate strain Δ 12.7
T21 T21	3	1 Front 1 (non-dominated)	D Reject / artefact	Z2737721067 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 282.3 · logP 3.59 · TPSA 78.4	61.5	0.85	3.2457	-1.4024	1	16.82	282.3	3.59	78.4	2.360	0.52	0.74	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 8 protein contact clashes; moderate strain Δ 16.8
T21 T21	4	1 Front 1 (non-dominated)	D Reject / artefact	Z1198149433 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 176.2 · logP 1.37 · TPSA 62.0	62.1	0.93	0.7610	-2.1004	2	2.71	176.2	1.37	62.0	2.167	0.61	0.68	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes
T21 T21	5	1 Front 1 (non-dominated)	C Suspicious	TC47 native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 304.5 · logP 4.33 · TPSA 29.5	59.9	0.70	3.0712	-0.9071	5	10.04	304.5	4.33	29.5	4.104	0.59	0.67	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 8 clashes; 7 protein contact clashes
T21 T21	6	1 Front 1 (non-dominated)	D Reject / artefact	Z57281539 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 300.7 · logP 4.12 · TPSA 69.1	56.2	0.74	3.4091	-1.1904	0	15.97	300.7	4.12	69.1	2.330	0.44	0.74	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 16.0
T21 T21	7	1 Front 1 (non-dominated)	C Suspicious	TC591 well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 372.5 · logP 4.39 · TPSA 49.7	58.6	0.72	3.1845	-0.9250	3	12.97	372.5	4.39	49.7	5.189	0.40	0.79	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 13.0
T21 T21	8	1 Front 1 (non-dominated)	D Reject / artefact	OHD_Leishmania_346 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 401.7 · logP 4.42 · TPSA 66.4	50.9	0.72	3.7081	-1.0710	0	10.23	401.7	4.42	66.4	2.567	0.18	0.73	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes
T21 T21	9	1 Front 1 (non-dominated)	D Reject / artefact	Z57122620 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 320.3 · logP 4.17 · TPSA 69.1	54.3	0.71	3.2730	-1.0109	0	14.02	320.3	4.17	69.1	2.450	0.33	0.77	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; moderate strain Δ 14.0
T21 T21	10	1 Front 1 (non-dominated)	C Suspicious	TC50 well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 302.5 · logP 4.08 · TPSA 32.8	56.0	0.72	2.7840	-0.9989	2	10.71	302.5	4.08	32.8	4.702	0.31	0.71	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, geometry warning; 7 clashes; 7 protein contact clashes
T21 T21	11	1 Front 1 (non-dominated)	C Suspicious	TC61 strong docking, well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 377.4 · logP 5.28 · TPSA 20.2	54.7	0.77	2.4057	-1.1166	4	11.69	377.4	5.28	20.2	4.588	0.17	0.69	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 5 clashes; 7 protein contact clashes
T21 T21	12	1 Front 1 (non-dominated)	C Suspicious	3K7O well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 258.1 · logP -2.39 · TPSA 164.1	43.7	0.00	-	-	3	-	258.1	-2.39	164.1	4.789	0.49	1.00	0.29	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Native reference ligand
T21 T21	13	1 Front 1 (non-dominated)	C Suspicious	TC239 well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 353.5 · logP 4.53 · TPSA 56.5	49.1	0.74	2.6128	-0.9572	3	14.61	353.5	4.53	56.5	5.310	0.00	0.74	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 14.6
T21 T21	14	2 Front 2	D Reject / artefact	Z2298067197 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 207.3 · logP 0.16 · TPSA 81.1	61.6	0.83	2.0671	-1.6455	2	10.19	207.3	0.16	81.1	2.947	0.76	0.74	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 9 protein contact clashes
T21 T21	15	2 Front 2	D Reject / artefact	TC327 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.5 · logP 2.68 · TPSA 63.6	60.0	0.65	3.8903	-0.8206	1	21.58	344.5	2.68	63.6	5.298	0.59	0.77	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 21.6
T21 T21	16	2 Front 2	D Reject / artefact	Z1069312128 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 191.3 · logP 0.31 · TPSA 63.7	62.8	0.83	1.1687	-1.6262	0	21.03	191.3	0.31	63.7	3.281	0.71	0.78	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; high strain Δ 21.0
T21 T21	17	2 Front 2	D Reject / artefact	Z44089721 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 290.4 · logP 3.50 · TPSA 36.4	58.5	0.71	4.6927	-1.0875	0	11.12	290.4	3.50	36.4	2.085	0.55	0.77	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 9 protein contact clashes
T21 T21	18	2 Front 2	D Reject / artefact	Z25755775 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 266.3 · logP 3.19 · TPSA 38.1	57.8	0.76	2.5475	-1.2386	2	10.07	266.3	3.19	38.1	1.947	0.55	0.73	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T21 T21	19	2 Front 2	D Reject / artefact	Z2940609369 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 271.3 · logP 2.23 · TPSA 72.7	58.2	0.80	3.2233	-1.3950	1	7.66	271.3	2.23	72.7	2.818	0.55	0.69	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T21 T21	20	2 Front 2	D Reject / artefact	Z2418739356 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 311.8 · logP 3.46 · TPSA 66.4	57.3	0.76	2.7550	-1.2385	1	8.83	311.8	3.46	66.4	2.005	0.47	0.72	0.91	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes
T21 T21	21	2 Front 2	D Reject / artefact	OHD_ACDS_23 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 275.4 · logP 3.74 · TPSA 57.6	59.0	0.78	2.1719	-1.2585	1	7.97	275.4	3.74	57.6	2.224	0.55	0.74	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes
T21 T21	22	2 Front 2	C Suspicious	TC49 native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 328.5 · logP 3.92 · TPSA 40.5	60.9	0.73	2.3436	-0.9811	5	11.92	328.5	3.92	40.5	4.537	0.59	0.76	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 6 clashes; 6 protein contact clashes
T21 T21	23	2 Front 2	C Suspicious	TC238 well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 342.5 · logP 3.57 · TPSA 36.8	59.0	0.70	3.3767	-0.8900	2	12.50	342.5	3.57	36.8	5.588	0.47	0.71	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 8 clashes; 8 protein contact clashes; moderate strain Δ 12.5
T21 T21	24	2 Front 2	C Suspicious	TC218 well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 328.5 · logP 4.64 · TPSA 29.5	59.9	0.69	3.3591	-0.8829	2	9.83	328.5	4.64	29.5	5.008	0.51	0.67	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 6 clashes; 9 protein contact clashes
T21 T21	25	2 Front 2	D Reject / artefact	OHD_ACDS_29 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.4 · logP 2.77 · TPSA 106.8	54.0	0.79	2.6627	-1.2201	2	7.09	326.4	2.77	106.8	3.078	0.41	0.67	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes
T21 T21	26	2 Front 2	C Suspicious	TC455 well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 374.5 · logP 5.37 · TPSA 29.5	54.4	0.72	3.1248	-0.9206	3	12.84	374.5	5.37	29.5	5.262	0.17	0.79	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 12.8
T21 T21	27	2 Front 2	D Reject / artefact	TC219 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 342.5 · logP 5.03 · TPSA 29.5	52.5	0.75	3.0187	-1.0322	2	12.18	342.5	5.03	29.5	5.071	0.40	0.79	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 12.2
T21 T21	28	2 Front 2	C Suspicious	TC454 well-buried hydrophobics, native-like contacts recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 381.6 · logP 5.31 · TPSA 53.2	51.2	0.72	3.2599	-0.9147	4	12.60	381.6	5.31	53.2	5.280	0.06	0.76	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 12.6
T21 T21	29	3 Front 3	D Reject / artefact	Z2588062695 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 198.2 · logP -0.34 · TPSA 107.2	66.8	0.81	2.0663	-1.6677	3	29.93	198.2	-0.34	107.2	3.017	0.76	0.84	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 1 clash; 7 protein contact clashes; high strain Δ 29.9
T21 T21	30	3 Front 3	D Reject / artefact	Z1515383340 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 244.2 · logP -3.17 · TPSA 143.7	61.8	0.78	1.5967	-1.3450	1	16.47	244.2	-3.17	143.7	3.687	0.77	0.83	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; moderate strain Δ 16.5
T21 T21	31	3 Front 3	D Reject / artefact	OHD_TbNat_134 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 286.2 · logP 1.09 · TPSA 108.0	58.5	0.80	3.2571	-1.3791	0	17.08	286.2	1.09	108.0	3.205	0.64	0.62	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 17.1
T21 T21	32	3 Front 3	D Reject / artefact	OHD_TB2021_12 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 250.3 · logP -0.28 · TPSA 117.3	58.4	0.81	1.9998	-1.4748	1	15.83	250.3	-0.28	117.3	4.068	0.73	0.60	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes; moderate strain Δ 15.8
T21 T21	33	3 Front 3	D Reject / artefact	OHD_Babesia_59 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 370.4 · logP 3.12 · TPSA 102.5	54.5	0.70	3.3268	-0.9785	0	16.65	370.4	3.12	102.5	2.148	0.41	0.74	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 16.6
T21 T21	34	3 Front 3	D Reject / artefact	Z56851176 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 382.5 · logP 2.28 · TPSA 80.2	53.9	0.65	3.9157	-0.8416	0	19.24	382.5	2.28	80.2	2.404	0.44	0.78	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes; moderate strain Δ 19.2
T21 T21	35	3 Front 3	D Reject / artefact	Z25755075 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 256.3 · logP 2.72 · TPSA 38.1	58.5	0.76	2.3019	-1.2457	1	11.28	256.3	2.72	38.1	1.857	0.55	0.73	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T21 T21	36	3 Front 3	D Reject / artefact	Z44355105 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.4 · logP 3.20 · TPSA 62.7	52.8	0.74	4.0437	-1.0713	2	13.74	344.4	3.20	62.7	2.304	0.41	0.73	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 10 protein contact clashes; moderate strain Δ 13.7
T21 T21	37	3 Front 3	D Reject / artefact	Z31474376 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 380.5 · logP 3.76 · TPSA 66.5	52.3	0.60	6.6110	-0.7221	0	19.52	380.5	3.76	66.5	1.711	0.44	0.70	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 13 protein contact clashes; moderate strain Δ 19.5
T21 T21	38	3 Front 3	D Reject / artefact	Z1977911285 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 291.4 · logP 3.12 · TPSA 66.4	59.2	0.76	2.3805	-1.2116	1	9.38	291.4	3.12	66.4	1.937	0.59	0.72	0.91	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T21 T21	39	3 Front 3	C Suspicious	TC91 well-buried hydrophobics recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 342.5 · logP 4.31 · TPSA 40.5	56.4	0.60	2.3653	-0.6625	2	15.88	342.5	4.31	40.5	4.617	0.59	0.60	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 5 clashes; 5 protein contact clashes; moderate strain Δ 15.9
T21 T21	40	4 Front 4	D Reject / artefact	Z1530425068 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 224.2 · logP -0.71 · TPSA 84.3	62.2	0.80	2.8248	-1.5613	1	12.41	224.2	-0.71	84.3	3.582	0.81	0.80	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 10 protein contact clashes; moderate strain Δ 12.4
T21 T21	41	4 Front 4	D Reject / artefact	Z49615771 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 256.3 · logP 2.44 · TPSA 85.4	59.2	0.76	3.1801	-1.3028	0	28.93	256.3	2.44	85.4	2.378	0.55	0.88	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 28.9
T21 T21	42	4 Front 4	D Reject / artefact	Z46095146 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 268.3 · logP 2.76 · TPSA 66.8	57.8	0.70	2.7620	-1.0435	1	10.25	268.3	2.76	66.8	2.272	0.59	0.76	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T21 T21	43	4 Front 4	D Reject / artefact	Z1521553721 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.4 · logP 3.61 · TPSA 40.5	56.8	0.75	2.4136	-1.1459	1	9.66	296.4	3.61	40.5	3.935	0.59	0.74	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T21 T21	44	4 Front 4	D Reject / artefact	Z56891524 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 263.3 · logP 1.68 · TPSA 70.1	56.4	0.75	1.8745	-1.2365	2	14.68	263.3	1.68	70.1	2.912	0.61	0.68	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; moderate strain Δ 14.7
T21 T21	45	4 Front 4	D Reject / artefact	Z46033738 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 292.3 · logP 3.93 · TPSA 57.5	57.5	0.73	1.9899	-1.0515	1	11.91	292.3	3.93	57.5	2.282	0.59	0.68	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes
T21 T21	46	4 Front 4	D Reject / artefact	Z1521553711 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 306.8 · logP 1.71 · TPSA 77.3	54.4	0.78	3.1372	-1.3635	0	19.40	306.8	1.71	77.3	3.937	0.55	0.59	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 19.4
T21 T21	47	4 Front 4	D Reject / artefact	NMT-TY0411 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 313.4 · logP 0.81 · TPSA 147.1	54.1	0.72	3.4497	-1.1249	0	23.99	313.4	0.81	147.1	2.829	0.45	0.89	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 24.0
T21 T21	48	4 Front 4	D Reject / artefact	Z166606608 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 352.3 · logP 2.14 · TPSA 84.6	52.4	0.65	6.1105	-0.8840	0	21.78	352.3	2.14	84.6	3.259	0.41	0.79	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 12 protein contact clashes; high strain Δ 21.8
T21 T21	49	5 Front 5	D Reject / artefact	ulfkktlib_2746 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 250.3 · logP -0.85 · TPSA 88.6	61.8	0.75	1.7330	-1.3109	2	10.45	250.3	-0.85	88.6	2.724	0.86	0.81	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 2 clashes; 7 protein contact clashes
T21 T21	50	5 Front 5	D Reject / artefact	Z756475348 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 246.2 · logP -1.27 · TPSA 104.8	63.1	0.76	4.3908	-1.4085	0	27.13	246.2	-1.27	104.8	3.877	0.90	0.83	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 12 protein contact clashes; high strain Δ 27.1

How to build the score

Docking 28% · final rank, interaction-normalized score, raw docking score

Burial 18% · absolute exposed hydrophobic atom count (lower is better)

Strain 14% · strain delta, intra score, geometry sanity

Safety / EcoTox 18% · ADMET plus ecotox, reweighted toward cleaner liabilities

Synthesis 10% · SA score when available, otherwise Fsp3 proxy

Native similarity 12% · contact and H-bond recall when a native reference exists

Diversity shortlist 0% · cached shortlist already includes the novelty-aware selection step

How ranking works: first we build Pareto fronts from docking, burial, strain, safety/ecotox, synthesizability, and native-like interactions. Front 1 contains non-dominated ligands, meaning no other ligand is better in all tracked objectives at once. Inside each front, ligands are ordered by a compromise score, which is a weighted desirability score with explicit penalties for PAINS, reactivity, toxicity alerts, geometry warnings, excluded poses, and artifact annotations. The top 50 per target are then taken front-by-front; if the cut falls inside one front, the compromise score decides the boundary.

Methodology

1. Candidate definition. For each target we keep one best pose per ligand, so the shortlist is not inflated by many similar poses of the same compound.

2. Objective set. Each ligand is evaluated across docking quality, absolute nonpolar solvent exposure (`n_exposed`), conformational strain, native-like interaction similarity when a native reference exists, safety and ecotoxicology, synthesizability, and general developability indicators such as QED.

2a. SASA / burial source. The new `SASA source` column tells you whether burial-sensitive surface metrics were computed from `FreeSASA` (`FreeSASA`), approximated only from the contact-based exposure proxy because no surface calculation was possible (`Proxy only`), or expected but still unavailable (`Not available`). Pareto ranking still uses the absolute `n_exposed` burial proxy everywhere, but `FreeSASA` gives extra physical context for how trustworthy the burial picture is.

3. Liability penalties. PAINS motifs, reactive groups, toxicity alerts, artifact annotations, geometry warnings, and excluded-pose flags do not automatically remove a ligand, but they reduce its compromise score and are exposed explicitly in the table.

4. Pareto ranking. A ligand is placed on Pareto front 1 when no other ligand for the same target is better across all tracked objectives at once. Lower front number means a more balanced profile, not just a stronger docking score.

5. Confidence / reliability. `A` means the ligand is internally consistent across docking, geometry, liabilities, and SASA availability. `B` means promising but still worth inspection. `C` flags provisional hits with clashes, moderate strain, or missing SASA. `D` is reserved for clear artefacts or chemically unreliable poses that should not be trusted without rescue evidence.

6. Compromise score. Inside each Pareto front we apply a weighted desirability score to prioritize practical ligands. The current formula is `100 x clamp(weighted positive score - liability penalty - missing-data penalty)`, where the weighted positive score uses docking `28%`, burial `18%`, strain `14%`, safety/ecotox `18%`, synthesis `10%`, and native similarity `12%` when a native reference exists.

7. Component details. The docking component itself is a weighted mix of `final_rank_score` `55%`, `score_inter_norm` `30%`, and raw docking `score` `15%`. Strain combines `strain_delta` `55%`, `score_intra_norm` `30%`, and geometry sanity `15%`. Liability penalties are then added for PAINS, reactivity, toxicity alerts, excluded poses, artifact flags, and failed geometry checks.

8. SA score / SA column. This column shows the raw synthesis-related metric stored for the ligand. When a direct SA score is available, it is preferred; otherwise a proxy fallback is used. The table shows that raw value for transparency, but ranking uses the normalized `synth_component`, so the compromise score always interprets a better synthesis profile as a higher contribution.

9. Final shortlist. The top 50 ligands per target are taken front-by-front. If the cutoff falls inside one front, the compromise score determines which ligands stay in the visible shortlist.

10. Diversity-aware selection. The visible top 50 is not a simple first-50 truncation. After Pareto and compromise scoring we run a novelty-aware selection step that favours ligands which add scaffold or fingerprint diversity, so near-duplicate analogs do not dominate the shortlist.

How to read the table. `Pareto` shows the non-dominated layer, `Compromise` is the within-front ordering score, `n_exposed` is an absolute burial proxy where lower is better, `Strain dE` captures conformational stress, and the colored dots provide a quick green/orange/red cue for each property.

How to use selections. You can mark compounds row-by-row, save them into `Current`, `Temp`, or global sets `A/B/C`, export them to `SDF`, `XLSX`, or `CSV`, and send the selected subset straight into downstream analysis pages for histograms, projections, and other exploratory views.