Ligand prioritization

Experiment

Target

Include excluded

50 shortlisted rows 1 targets

Priority cache is ready

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Trypanothione reductase (TryR / TR) · T19

Trypanosoma brucei PDB 2WOV

Why selected: Genetically and chemically validated antiparasitic target with multiple ligandable pockets beyond the canonical cofactor site.

Targets

each capped at 50 ligands

Best-pose candidates

1172

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

non-dominated ligands across all selected targets

Burial source

FreeSASA 0

Proxy 0 · Missing 50

Metrics coverage

Done 0

Pending 0 · Failed 0 · Missing 50

Diversity shortlist

Novelty 0.45

High novelty 50 · 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

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
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

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.