Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

T. cruzi R5P · T21

T. cruzi PDB 3K7O

Protein: Ribose-5-phosphate isomerase B

Targets

each capped at 50 ligands

Best-pose candidates

588

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 200

Proxy 0 · Missing 0

Metrics coverage

Done 200

Pending 0 · Failed 0 · Missing 0

Diversity shortlist

Novelty 0.45

High novelty 200 · Close analogs 0

New vs legacy top 50

Added 4 · Dropped 4

Stayed 196 of 200 legacy picks

T21

Native Front 1: 18

200 / 588 shortlisted

Best: Z2939836159 · score 67.9

Pareto layers observed: 13

Metrics: done 200 · pending 0 · failed 0 · missing 0

Diversity: novelty 0.45 · close analogs 0

New vs legacy: added 4 · dropped 4 · stayed 196/200

Added: Z56174642, Z19651549, ulfkktlib_2013 · Dropped: TC92, MK151, Z2232931715

Table view

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

Target	Rank	Pareto	Assessment	Ligand	Compromise	Docking	Final rank	Inter norm	n_exposed	Strain dE	MW	cLogP	TPSA	SA score	Safety	Native sim	QED	SASA	Flags
T21 T21	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2939836159 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 1 clash; 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 171.2 · logP -1.46 · TPSA 117.8	67.9	0.73	1.1885	-2.0093	2	14.93	171.2	-1.46	117.8	3.400	0.73	0.89	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 1 protein clash
T21 T21	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z104482518 strong docking, well-buried hydrophobics, native-like contacts Details Why selected: Strong docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 189.2 · logP 2.19 · TPSA 53.1	66.9	0.84	-0.3396	-1.7851	1	8.29	189.2	2.19	53.1	1.718	0.76	0.90	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes
T21 T21	3	1 Front 1 (non-dominated)	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC218 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein contact clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 328.5 · logP 4.64 · TPSA 29.5	64.9	0.67	0.1530	-1.0204	2	10.77	328.5	4.64	29.5	5.008	0.76	0.71	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 6 clashes; 3 protein contact clashes
T21 T21	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2737721067 strong docking, well-buried hydrophobics, native-like contacts Details Why selected: Strong docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP 3.59 · TPSA 78.4	62.8	0.76	0.5516	-1.4024	1	16.82	282.3	3.59	78.4	2.360	0.70	0.74	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T21 T21	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56802793 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 294.4 · logP 3.38 · TPSA 46.5	59.8	0.73	-0.0220	-1.3505	1	11.68	294.4	3.38	46.5	2.495	0.73	0.59	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes
T21 T21	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1198149433 strong docking, well-buried hydrophobics, native-like contacts Details Why selected: Strong docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 176.2 · logP 1.37 · TPSA 62.0	62.4	0.82	0.5625	-2.1004	2	2.71	176.2	1.37	62.0	2.167	0.76	0.68	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash
T21 T21	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z359513850 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 238.2 · logP 2.71 · TPSA 66.2	59.5	0.61	1.2407	-1.3709	0	9.86	238.2	2.71	66.2	1.921	0.73	0.74	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T21 T21	8	1 Front 1 (non-dominated)	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC229 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein contact clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 330.5 · logP 4.31 · TPSA 40.5	64.6	0.68	0.1100	-1.0594	3	12.74	330.5	4.31	40.5	4.955	0.76	0.76	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 5 clashes; 3 protein contact clashes
T21 T21	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2271 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 22.6, geometry warning, and strain ΔE = 22.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 224.2 · logP 1.79 · TPSA 74.6	58.4	0.62	1.9313	-1.7084	0	22.62	224.2	1.79	74.6	1.890	0.76	0.68	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 22.6
T21 T21	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31076755 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.8 · logP 3.47 · TPSA 69.4	56.9	0.52	1.7416	-1.1512	0	10.78	346.8	3.47	69.4	2.452	0.73	0.76	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T21 T21	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_188 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 290.4 · logP 3.67 · TPSA 40.5	63.1	0.54	2.1111	-1.2547	2	10.56	290.4	3.67	40.5	4.041	0.76	0.77	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 5 clashes; 2 protein clashes
T21 T21	12	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_93 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 287.3 · logP 0.75 · TPSA 62.2	56.5	0.60	0.8136	-1.1439	0	14.35	287.3	0.75	62.2	4.165	0.76	0.73	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T21 T21	13	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0153 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 24.2, geometry warning, and strain ΔE = 24.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 225.2 · logP -0.65 · TPSA 97.0	56.0	0.64	2.4363	-1.9451	0	24.22	225.2	-0.65	97.0	4.247	0.73	0.68	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 24.2
T21 T21	14	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1977911285 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 291.4 · logP 3.12 · TPSA 66.4	57.6	0.56	1.3774	-1.2116	1	9.38	291.4	3.12	66.4	1.937	0.76	0.72	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T21 T21	15	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57158549 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 250.3 · logP 1.93 · TPSA 74.6	57.9	0.46	2.9080	-1.4421	0	3.80	250.3	1.93	74.6	1.697	0.76	0.84	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T21 T21	16	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC50 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.5 · logP 4.08 · TPSA 32.8	58.2	0.65	0.8185	-1.1841	2	11.14	302.5	4.08	32.8	4.702	0.48	0.76	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, geometry warning; 5 clashes; 1 protein clash
T21 T21	17	1 Front 1 (non-dominated)	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC61 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 4 protein contact clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 377.4 · logP 5.28 · TPSA 20.2	58.3	0.69	0.1935	-1.1166	4	11.69	377.4	5.28	20.2	4.588	0.46	0.69	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 5 clashes; 4 protein contact clashes
T21 T21	18	1 Front 1 (non-dominated)	Binding Medium Geometry Suspicious Data Complete Action Inspect	3K7O well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: Native reference ligand. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 258.1 · logP -2.39 · TPSA 164.1	39.3	0.00	-	-	4	-	258.1	-2.39	164.1	4.789	0.32	1.00	0.29	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Native reference ligand
T21 T21	19	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1269163651 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 2 protein clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 207.2 · logP -3.26 · TPSA 104.4	63.8	0.62	2.1721	-1.7982	2	17.90	207.2	-3.26	104.4	3.831	0.70	0.75	0.33	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 2 protein clashes
T21 T21	20	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2298067197 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 12 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 207.3 · logP 0.16 · TPSA 81.1	58.2	0.70	0.7254	-1.6455	2	10.19	207.3	0.16	81.1	2.947	0.73	0.74	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 12 protein contact clashes
T21 T21	21	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2940609369 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 8 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.3 · logP 2.23 · TPSA 72.7	58.1	0.66	0.9966	-1.3950	1	7.66	271.3	2.23	72.7	2.818	0.73	0.69	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T21 T21	22	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25755775 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 266.3 · logP 3.19 · TPSA 38.1	57.9	0.67	0.4030	-1.2386	3	10.07	266.3	3.19	38.1	1.947	0.73	0.73	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T21 T21	23	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2755722093 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.3 · logP 1.80 · TPSA 76.2	59.7	0.66	0.9237	-1.5559	1	13.90	254.3	1.80	76.2	2.598	0.73	0.88	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash
T21 T21	24	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46032342 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP 3.06 · TPSA 55.8	56.9	0.62	0.6705	-1.1704	3	10.46	282.3	3.06	55.8	2.033	0.76	0.77	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T21 T21	25	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_12 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 9 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 250.3 · logP -0.28 · TPSA 117.3	55.7	0.71	0.4810	-1.4748	1	15.83	250.3	-0.28	117.3	4.068	0.70	0.60	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 9 protein contact clashes
T21 T21	26	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC345 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 222.2 · logP -0.19 · TPSA 107.0	56.5	0.64	1.8620	-1.7107	2	9.06	222.2	-0.19	107.0	3.167	0.73	0.71	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes
T21 T21	27	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_134 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.2 · logP 1.09 · TPSA 108.0	55.2	0.59	1.6273	-1.3791	0	17.08	286.2	1.09	108.0	3.205	0.73	0.62	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T21 T21	28	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49539320 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 9 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 242.3 · logP 2.25 · TPSA 70.4	56.4	0.62	1.0099	-1.3392	3	13.47	242.3	2.25	70.4	2.227	0.76	0.75	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes
T21 T21	29	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44089721 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 291.4 · logP 2.08 · TPSA 37.6	55.0	0.54	1.2481	-1.0961	0	11.27	291.4	2.08	37.6	3.756	0.73	0.74	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T21 T21	30	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45614013 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 312.4 · logP 1.13 · TPSA 106.3	55.3	0.44	2.7981	-1.2860	0	13.40	312.4	1.13	106.3	1.643	0.73	0.79	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T21 T21	31	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46095146 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 268.3 · logP 2.76 · TPSA 66.8	54.7	0.50	2.0057	-1.2298	1	14.04	268.3	2.76	66.8	2.272	0.76	0.73	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T21 T21	32	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2235799010 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 22.8, geometry warning, and strain ΔE = 22.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 241.3 · logP 1.56 · TPSA 63.7	54.3	0.61	1.4538	-1.4547	0	22.83	241.3	1.56	63.7	3.584	0.73	0.55	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 22.8
T21 T21	33	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56891524 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 31.4, geometry warning, and strain ΔE = 31.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.3 · logP -0.24 · TPSA 71.7	53.8	0.71	-0.0303	-1.4291	3	31.42	264.3	-0.24	71.7	3.667	0.76	0.70	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 31.4
T21 T21	34	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1521553721 native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 3.61 · TPSA 40.5	53.8	0.65	0.3582	-1.1459	5	9.66	296.4	3.61	40.5	3.935	0.76	0.74	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes
T21 T21	35	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_13 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 7 protein contact clashes; moderate strain Δ 28.2, geometry warning, and strain ΔE = 28.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 251.3 · logP -1.09 · TPSA 107.2	55.3	0.72	0.4091	-1.4734	1	28.20	251.3	-1.09	107.2	5.024	0.73	0.68	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 7 protein contact clashes; moderate strain Δ 28.2
T21 T21	36	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0139 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes; moderate strain Δ 25.5, geometry warning, and strain ΔE = 25.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 225.2 · logP -0.48 · TPSA 97.0	56.0	0.62	2.1593	-1.7825	0	25.48	225.2	-0.48	97.0	4.125	0.73	0.72	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; moderate strain Δ 25.5
T21 T21	37	2 Front 2	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC591 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 5 protein contact clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 372.5 · logP 4.39 · TPSA 49.7	58.1	0.57	1.0050	-0.9250	3	12.97	372.5	4.39	49.7	5.189	0.58	0.79	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 5 protein contact clashes
T21 T21	38	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_346 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 401.7 · logP 4.42 · TPSA 66.4	49.9	0.50	1.7776	-1.0710	0	10.23	401.7	4.42	66.4	2.567	0.43	0.73	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T21 T21	39	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_23 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 276.4 · logP 3.02 · TPSA 59.2	53.1	0.48	2.6148	-1.3106	1	7.33	276.4	3.02	59.2	2.641	0.73	0.67	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T21 T21	40	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57122620 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 320.3 · logP 4.17 · TPSA 69.1	52.5	0.55	1.8613	-1.1706	1	8.59	320.3	4.17	69.1	2.450	0.50	0.69	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T21 T21	41	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57389504 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.2 · logP 2.97 · TPSA 70.1	48.9	0.36	3.4029	-1.1600	1	13.89	323.2	2.97	70.1	2.698	0.65	0.69	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T21 T21	42	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC93 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.5 · logP 3.44 · TPSA 53.0	54.9	0.61	0.9461	-1.0628	3	15.09	332.5	3.44	53.0	4.982	0.48	0.71	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, geometry warning; 5 clashes; 1 protein clash
T21 T21	43	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC47 native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.5 · logP 4.33 · TPSA 29.5	56.0	0.53	1.9163	-1.1728	8	11.47	304.5	4.33	29.5	4.104	0.76	0.77	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 6 clashes; 2 protein clashes
T21 T21	44	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46033738 native-like contacts, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.3 · logP 3.93 · TPSA 57.5	49.7	0.51	1.8527	-1.0952	7	6.35	292.3	3.93	57.5	2.282	0.76	0.68	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T21 T21	45	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2418739356 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 311.8 · logP 3.46 · TPSA 66.4	55.9	0.57	1.3855	-1.2385	1	8.83	311.8	3.46	66.4	2.005	0.65	0.72	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T21 T21	46	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK6 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.4 · logP 4.49 · TPSA 58.9	44.4	0.26	3.8253	-0.9625	4	10.87	340.4	4.49	58.9	3.367	0.76	0.75	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T21 T21	47	2 Front 2	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC534 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 5 protein contact clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 382.6 · logP 5.97 · TPSA 29.5	50.7	0.56	1.0900	-0.8972	7	13.77	382.6	5.97	29.5	5.308	0.43	0.76	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 5 protein contact clashes
T21 T21	48	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2975 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 285.7 · logP 2.53 · TPSA 80.7	42.8	0.36	3.4418	-1.2143	0	14.20	285.7	2.53	80.7	3.799	0.42	0.74	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T21 T21	49	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC239 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 353.5 · logP 4.53 · TPSA 56.5	48.5	0.64	0.9103	-1.0917	5	13.72	353.5	4.53	56.5	5.310	0.18	0.76	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, geometry warning; 5 clashes; 1 protein clash
T21 T21	50	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25107081 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.3 · logP 2.64 · TPSA 76.2	57.1	0.64	1.3545	-1.4970	1	12.49	292.3	2.64	76.2	2.548	0.70	0.73	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T21 T21	51	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3054 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 29.0, geometry warning, and strain ΔE = 29.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 184.2 · logP -0.76 · TPSA 90.3	55.4	0.64	1.9693	-1.9151	2	28.96	184.2	-0.76	90.3	2.669	0.70	0.80	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 29.0
T21 T21	52	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49615771 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 28.9, geometry warning, and strain ΔE = 28.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 256.3 · logP 2.44 · TPSA 85.4	56.8	0.57	1.4749	-1.3028	1	28.93	256.3	2.44	85.4	2.378	0.73	0.88	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 28.9
T21 T21	53	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55164239 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 272.3 · logP 2.97 · TPSA 66.0	56.0	0.58	1.3635	-1.3147	2	13.04	272.3	2.97	66.0	2.198	0.73	0.77	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T21 T21	54	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1053 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 22.9, geometry warning, and strain ΔE = 22.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.7 · logP -1.07 · TPSA 113.0	55.3	0.54	2.6837	-1.5051	1	22.94	286.7	-1.07	113.0	3.901	0.73	0.83	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 22.9
T21 T21	55	3 Front 3	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC238 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 4 protein contact clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 342.5 · logP 3.57 · TPSA 36.8	60.2	0.60	0.7298	-0.9595	2	15.93	342.5	3.57	36.8	5.588	0.65	0.76	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 9 clashes; 4 protein contact clashes
T21 T21	56	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49536372 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 24.4, geometry warning, and strain ΔE = 24.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 278.3 · logP 3.70 · TPSA 64.9	55.4	0.56	1.1166	-1.1686	0	24.35	278.3	3.70	64.9	2.114	0.73	0.70	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 24.4
T21 T21	57	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_40 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 9 protein contact clashes; moderate strain Δ 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 287.7 · logP 2.10 · TPSA 101.6	53.2	0.58	1.3439	-1.2983	0	25.18	287.7	2.10	101.6	2.452	0.63	0.78	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 9 protein contact clashes; moderate strain Δ 25.2
T21 T21	58	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28270217 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 20.2, geometry warning, and strain ΔE = 20.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.9 · logP 3.88 · TPSA 43.8	53.1	0.60	0.8104	-1.0257	3	20.21	376.9	3.88	43.8	1.993	0.65	0.67	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 20.2
T21 T21	59	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56347248 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 23.3, geometry warning, and strain ΔE = 23.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.7 · logP -0.35 · TPSA 118.4	52.4	0.52	2.4811	-1.4929	0	23.33	297.7	-0.35	118.4	3.212	0.73	0.57	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 23.3
T21 T21	60	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56778355 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 5 protein contact clashes; moderate strain Δ 20.3, geometry warning, and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 309.4 · logP 4.25 · TPSA 51.5	52.0	0.61	0.5454	-1.1295	4	20.27	309.4	4.25	51.5	2.084	0.73	0.63	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; moderate strain Δ 20.3
T21 T21	61	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56849319 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 266.3 · logP 2.73 · TPSA 67.5	51.7	0.39	3.0870	-1.2007	1	12.96	266.3	2.73	67.5	1.934	0.73	0.69	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T21 T21	62	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1521553711 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 22.2, geometry warning, and strain ΔE = 22.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 306.8 · logP 1.71 · TPSA 77.3	51.5	0.58	1.7060	-1.4267	0	22.18	306.8	1.71	77.3	3.937	0.70	0.59	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 22.2
T21 T21	63	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_18 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.2 · logP 2.58 · TPSA 90.9	51.8	0.37	3.6208	-1.3316	0	17.25	270.2	2.58	90.9	2.297	0.70	0.80	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T21 T21	64	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_14 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 329.2 · logP 0.26 · TPSA 105.9	53.8	0.53	1.6679	-1.2614	0	19.70	329.2	0.26	105.9	4.160	0.73	0.75	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash
T21 T21	65	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_339 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; high strain Δ 37.2, geometry warning, and strain ΔE = 37.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.7 · logP -2.11 · TPSA 144.2	51.8	0.67	2.6827	-1.9733	3	37.21	304.7	-2.11	144.2	4.016	0.60	0.86	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; high strain Δ 37.2
T21 T21	66	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56831546 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 381.3 · logP 3.67 · TPSA 40.9	50.1	0.46	2.1857	-1.0413	1	13.97	381.3	3.67	40.9	2.385	0.62	0.60	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T21 T21	67	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56174559 native-like contacts, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 3 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.3 · logP 3.07 · TPSA 74.8	49.6	0.54	1.4046	-1.2151	8	13.65	286.3	3.07	74.8	2.355	0.76	0.84	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash
T21 T21	68	3 Front 3	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC455 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 5 protein contact clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 374.5 · logP 5.37 · TPSA 29.5	55.8	0.56	1.0334	-0.9206	3	12.84	374.5	5.37	29.5	5.262	0.46	0.79	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 5 protein contact clashes
T21 T21	69	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56785135 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; moderate strain Δ 21.6, geometry warning, and strain ΔE = 21.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 272.3 · logP 2.25 · TPSA 73.1	48.6	0.37	3.3118	-1.2395	3	21.60	272.3	2.25	73.1	2.628	0.76	0.81	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; moderate strain Δ 21.6
T21 T21	70	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56065053 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 25.7, geometry warning, and strain ΔE = 25.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.5 · logP 2.29 · TPSA 55.8	48.7	0.65	0.3607	-1.1228	6	25.66	347.5	2.29	55.8	2.167	0.59	0.77	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 25.7
T21 T21	71	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_184 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 27.1, geometry warning, and strain ΔE = 27.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 311.8 · logP 1.74 · TPSA 91.1	46.9	0.41	3.1557	-1.1994	7	27.12	311.8	1.74	91.1	3.449	0.73	0.91	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 27.1
T21 T21	72	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2164 native-like contacts, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 262.3 · logP 0.67 · TPSA 69.6	47.4	0.46	2.5264	-1.3135	7	14.24	262.3	0.67	69.6	2.919	0.76	0.81	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T21 T21	73	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_24 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 312.3 · logP 3.30 · TPSA 59.2	51.6	0.51	1.7575	-1.1264	1	7.67	312.3	3.30	59.2	2.902	0.62	0.66	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T21 T21	74	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57061994 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.4 · logP 1.75 · TPSA 70.6	46.5	0.57	1.4864	-1.2620	7	16.23	292.4	1.75	70.6	2.759	0.70	0.68	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein clash
T21 T21	75	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC219 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.5 · logP 5.03 · TPSA 29.5	53.5	0.60	0.9298	-1.0322	2	12.18	342.5	5.03	29.5	5.071	0.65	0.79	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T21 T21	76	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57183373 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.2 · logP 2.28 · TPSA 111.1	50.5	0.46	2.9914	-1.3526	3	11.05	286.2	2.28	111.1	2.375	0.66	0.74	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T21 T21	77	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46032413 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.8 · logP 4.44 · TPSA 55.1	47.2	0.37	3.2655	-1.1029	6	10.92	338.8	4.44	55.1	2.113	0.73	0.82	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T21 T21	78	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC49 native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.5 · logP 3.92 · TPSA 40.5	51.6	0.50	1.8826	-1.0459	10	12.03	328.5	3.92	40.5	4.537	0.76	0.70	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 6 clashes; 2 protein clashes
T21 T21	79	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC493 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 441.7 · logP 4.73 · TPSA 41.9	51.8	0.45	2.3604	-0.8927	3	14.05	441.7	4.73	41.9	5.106	0.46	0.72	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 13 clashes; 1 protein clash
T21 T21	80	3 Front 3	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC454 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 5 protein contact clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 381.6 · logP 5.31 · TPSA 53.2	52.5	0.57	1.0619	-0.9147	4	12.60	381.6	5.31	53.2	5.280	0.35	0.76	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 5 protein contact clashes
T21 T21	81	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46041664 native-like contacts, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 276.3 · logP 3.70 · TPSA 42.9	46.4	0.43	2.9199	-1.1709	8	9.17	276.3	3.70	42.9	2.468	0.76	0.68	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T21 T21	82	3 Front 3	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC546 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 5 protein contact clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 370.6 · logP 5.81 · TPSA 29.5	52.5	0.58	1.0246	-0.9459	6	13.19	370.6	5.81	29.5	5.156	0.43	0.79	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 5 protein contact clashes
T21 T21	83	3 Front 3	Binding Medium Geometry Suspicious Data Complete Action Inspect	OHD_TbNat_62 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 3 protein contact clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 380.6 · logP 7.00 · TPSA 20.2	44.7	0.60	0.4808	-0.9717	12	14.52	380.6	7.00	20.2	4.642	0.43	0.69	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 8 clashes; 3 protein contact clashes
T21 T21	84	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1501480416 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 4 protein clashes; moderate strain Δ 22.4, geometry warning, and strain ΔE = 22.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.7 · logP 0.13 · TPSA 118.7	47.3	0.33	4.1225	-1.4281	0	22.37	295.7	0.13	118.7	3.175	0.73	0.57	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 4 protein clashes; moderate strain Δ 22.4
T21 T21	85	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_224 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 1 clash; 3 protein clashes; high strain Δ 97.7 and strain ΔE = 97.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 236.1 · logP -2.38 · TPSA 162.9	54.8	0.62	3.0589	-2.1255	3	97.70	236.1	-2.38	162.9	4.196	0.60	0.78	0.30	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 3 protein clashes; high strain Δ 97.7
T21 T21	86	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45636695 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 21.6, geometry warning, and strain ΔE = 21.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 215.2 · logP 0.76 · TPSA 83.5	55.5	0.55	2.4663	-1.7705	1	21.56	215.2	0.76	83.5	1.577	0.73	0.82	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 21.6
T21 T21	87	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-35 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 241.3 · logP 1.91 · TPSA 59.5	53.9	0.50	2.3410	-1.3869	1	9.99	241.3	1.91	59.5	3.216	0.73	0.80	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T21 T21	88	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1530425068 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 224.2 · logP -0.71 · TPSA 84.3	52.9	0.53	2.2554	-1.5613	2	12.41	224.2	-0.71	84.3	3.582	0.73	0.80	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes
T21 T21	89	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56827687 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 24.5, geometry warning, and strain ΔE = 24.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 319.4 · logP 2.91 · TPSA 74.7	53.8	0.55	1.0491	-1.0901	2	24.46	319.4	2.91	74.7	1.898	0.65	0.83	0.92	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 24.5
T21 T21	90	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC250 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.3 · logP 1.72 · TPSA 83.0	52.2	0.46	2.1976	-1.1258	2	11.34	297.3	1.72	83.0	2.811	0.73	0.74	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T21 T21	91	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z276636956 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 312.3 · logP 2.04 · TPSA 94.7	53.2	0.58	1.0288	-1.1056	2	12.20	312.3	2.04	94.7	2.850	0.62	0.74	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes
T21 T21	92	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_335 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 23.5, geometry warning, and strain ΔE = 23.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.3 · logP 0.85 · TPSA 89.8	51.1	0.52	1.9354	-1.1586	5	23.53	300.3	0.85	89.8	2.174	0.73	0.76	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 23.5
T21 T21	93	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56786752 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 269.2 · logP -1.00 · TPSA 119.3	50.7	0.37	3.5785	-1.2914	1	14.56	269.2	-1.00	119.3	3.794	0.73	0.84	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes
T21 T21	94	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44355105 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 3.20 · TPSA 62.7	49.9	0.50	1.9714	-1.0713	2	13.74	344.4	3.20	62.7	2.304	0.59	0.73	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash
T21 T21	95	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1589255958 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 4 clashes; 1 protein clash; high strain Δ 32.2 and strain ΔE = 32.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.3 · logP -5.40 · TPSA 189.5	49.4	0.47	2.4159	-1.1538	7	32.24	342.3	-5.40	189.5	4.478	0.53	0.81	0.24	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 4 clashes; 1 protein clash; high strain Δ 32.2
T21 T21	96	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57904357 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein clash; high strain Δ 33.4, geometry warning, and strain ΔE = 33.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.2 · logP 2.99 · TPSA 74.6	48.6	0.58	1.4854	-1.2025	6	33.36	354.2	2.99	74.6	2.384	0.65	0.61	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; high strain Δ 33.4
T21 T21	97	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3174 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 26.2, geometry warning, and strain ΔE = 26.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 261.7 · logP 1.15 · TPSA 94.5	48.1	0.37	3.6818	-1.3716	0	26.20	261.7	1.15	94.5	2.653	0.63	0.82	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 26.2
T21 T21	98	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2301684603 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 349.5 · logP 5.40 · TPSA 33.1	51.6	0.54	1.5263	-1.0206	2	13.50	349.5	5.40	33.1	4.095	0.65	0.71	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T21 T21	99	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_78 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 10 protein contact clashes; high strain Δ 35.1, geometry warning, and strain ΔE = 35.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 283.3 · logP 1.46 · TPSA 110.9	51.0	0.54	1.6176	-1.2413	0	35.11	283.3	1.46	110.9	2.348	0.63	0.76	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes; high strain Δ 35.1
T21 T21	100	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_374 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 2 protein clashes; moderate strain Δ 21.0, geometry warning, and strain ΔE = 21.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 267.2 · logP -1.59 · TPSA 131.5	49.2	0.45	3.0795	-1.4442	0	20.97	267.2	-1.59	131.5	4.084	0.66	0.65	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 2 clashes; 2 protein clashes; moderate strain Δ 21.0
T21 T21	101	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1741982024 56% of hydrophobic surface appears solvent-exposed (5/9 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 263.2 · logP -1.29 · TPSA 110.6	47.6	0.50	2.3493	-1.3698	5	14.09	263.2	-1.29	110.6	3.863	0.73	0.63	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T21 T21	102	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28269851 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.4 · logP 3.51 · TPSA 43.8	49.2	0.49	1.7686	-0.9804	5	14.80	332.4	3.51	43.8	1.776	0.62	0.77	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 6 protein contact clashes
T21 T21	103	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_49 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 2 clashes; 1 protein clash; moderate strain Δ 28.4 and strain ΔE = 28.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.5 · logP 2.19 · TPSA 110.1	45.9	0.38	2.2505	-0.8031	9	28.37	418.5	2.19	110.1	5.250	0.66	0.79	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 1 protein clash; moderate strain Δ 28.4
T21 T21	104	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_466 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 319.4 · logP 2.43 · TPSA 46.0	45.7	0.40	2.8376	-1.1017	1	13.03	319.4	2.43	46.0	4.228	0.62	0.58	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T21 T21	105	4 Front 4	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC458 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 5 protein contact clashes and strain ΔE = 20.0 kcal/mol. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 453.6 · logP 4.18 · TPSA 80.4	53.0	0.56	1.0917	-0.8830	4	19.98	453.6	4.18	80.4	5.318	0.51	0.70	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 5 protein contact clashes
T21 T21	106	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45690049 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 23.7, geometry warning, and strain ΔE = 23.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 291.3 · logP 2.50 · TPSA 74.8	47.2	0.29	3.8166	-1.2210	0	23.69	291.3	2.50	74.8	2.276	0.73	0.70	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 23.7
T21 T21	107	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_154 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.5 · logP 2.77 · TPSA 81.5	44.7	0.33	3.2915	-0.9211	3	10.65	395.5	2.77	81.5	2.770	0.62	0.65	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T21 T21	108	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC60 native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.5 · logP 4.13 · TPSA 37.3	50.7	0.48	2.0441	-1.0489	10	17.58	326.5	4.13	37.3	4.471	0.76	0.70	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 6 clashes; 2 protein clashes
T21 T21	109	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56773008 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.4 · logP 4.07 · TPSA 69.3	45.8	0.58	1.0528	-1.0877	9	12.34	340.4	4.07	69.3	2.377	0.62	0.71	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes
T21 T21	110	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC545 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 372.6 · logP 5.89 · TPSA 29.5	50.6	0.51	1.6493	-0.9443	6	13.93	372.6	5.89	29.5	4.954	0.43	0.76	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 8 clashes; 1 protein clash
T21 T21	111	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC48 native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.5 · logP 4.57 · TPSA 29.5	49.6	0.47	1.9483	-0.9774	11	14.18	342.5	4.57	29.5	4.575	0.76	0.70	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 6 clashes; 2 protein clashes
T21 T21	112	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC237 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.6 · logP 5.58 · TPSA 29.5	49.1	0.46	1.8946	-0.9248	6	13.68	368.6	5.58	29.5	5.294	0.46	0.79	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 1 protein clash
T21 T21	113	4 Front 4	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC438 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 5 protein contact clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 391.0 · logP 5.63 · TPSA 29.5	48.5	0.56	1.0391	-0.9322	3	13.82	391.0	5.63	29.5	5.235	0.18	0.79	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, geometry warning; 10 clashes; 5 protein contact clashes
T21 T21	114	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_409 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 18 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 363.5 · logP 3.80 · TPSA 32.7	39.3	0.35	3.0155	-0.9100	8	14.64	363.5	3.80	32.7	4.174	0.65	0.68	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 1 protein clash
T21 T21	115	4 Front 4	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC554 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 5 protein contact clashes and strain ΔE = 18.4 kcal/mol. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 428.7 · logP 4.32 · TPSA 33.9	45.1	0.49	1.1842	-0.7864	9	18.38	428.7	4.32	33.9	5.826	0.46	0.74	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 5 protein contact clashes
T21 T21	116	4 Front 4	Binding Medium Geometry Suspicious Data Complete Action Inspect	OHD_TbNat_123 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein contact clashes and strain ΔE = 19.4 kcal/mol. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 414.7 · logP 8.02 · TPSA 20.2	38.3	0.56	0.5931	-0.8055	17	19.43	414.7	8.02	20.2	4.388	0.40	0.69	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 7 clashes; 3 protein contact clashes
T21 T21	117	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56808872 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 8 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.4 · logP 3.42 · TPSA 104.9	50.7	0.55	1.1695	-1.0039	3	11.73	342.4	3.42	104.9	2.862	0.62	0.70	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes
T21 T21	118	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56831105 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 24.6, geometry warning, and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 330.8 · logP 4.40 · TPSA 59.1	50.4	0.51	1.7882	-1.1183	2	24.64	330.8	4.40	59.1	2.683	0.62	0.70	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 24.6
T21 T21	119	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956743 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 277.3 · logP 4.12 · TPSA 42.4	51.1	0.47	2.0119	-1.1424	1	16.42	277.3	4.12	42.4	2.124	0.73	0.55	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T21 T21	120	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC287 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 234.3 · logP 0.39 · TPSA 97.2	52.1	0.47	3.2946	-1.6957	2	15.09	234.3	0.39	97.2	2.497	0.73	0.83	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes
T21 T21	121	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_81 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 314.3 · logP 2.89 · TPSA 89.1	51.3	0.47	1.8735	-1.0572	2	18.21	314.3	2.89	89.1	2.276	0.70	0.71	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T21 T21	122	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56872897 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 55.0, geometry warning, and strain ΔE = 55.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.3 · logP 0.68 · TPSA 162.9	48.6	0.48	2.3993	-1.2812	1	55.01	328.3	0.68	162.9	2.646	0.60	0.83	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; high strain Δ 55.0
T21 T21	123	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_151 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.8 · logP 1.81 · TPSA 100.6	49.2	0.38	2.5848	-0.9073	1	17.87	393.8	1.81	100.6	3.681	0.70	0.79	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T21 T21	124	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1546610488 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 242.2 · logP -1.51 · TPSA 104.5	51.4	0.51	2.2779	-1.5172	2	17.75	242.2	-1.51	104.5	3.376	0.73	0.80	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T21 T21	125	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57281539 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.7 · logP 4.12 · TPSA 69.1	48.5	0.41	3.2020	-1.2697	1	17.86	300.7	4.12	69.1	2.330	0.62	0.65	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T21 T21	126	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_122 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.5 · logP 4.49 · TPSA 51.3	45.8	0.37	2.7020	-0.9070	1	11.77	385.5	4.49	51.3	2.295	0.43	0.77	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T21 T21	127	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56765438 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.3 · logP 3.45 · TPSA 87.6	45.7	0.48	1.9005	-1.0206	6	18.68	324.3	3.45	87.6	2.842	0.58	0.73	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T21 T21	128	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1515385077 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 293.4 · logP 2.93 · TPSA 78.3	43.7	0.36	3.0453	-1.0918	7	12.18	293.4	2.93	78.3	2.878	0.73	0.74	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T21 T21	129	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2179 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 23.6, geometry warning, and strain ΔE = 23.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 294.4 · logP 0.67 · TPSA 92.9	45.6	0.51	1.8022	-1.1720	8	23.62	294.4	0.67	92.9	2.882	0.70	0.77	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 23.6
T21 T21	130	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_29 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 2.77 · TPSA 106.8	49.3	0.48	2.5572	-1.2201	2	7.09	326.4	2.77	106.8	3.078	0.58	0.67	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T21 T21	131	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0555 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 41.3, geometry warning, and strain ΔE = 41.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.3 · logP -0.68 · TPSA 170.0	45.6	0.43	2.6396	-1.2160	0	41.33	296.3	-0.68	170.0	2.520	0.53	0.76	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 41.3
T21 T21	132	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31213062 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 28.1, geometry warning, and strain ΔE = 28.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.5 · logP 3.21 · TPSA 52.5	45.2	0.23	4.6410	-1.0924	0	28.15	352.5	3.21	52.5	2.282	0.62	0.77	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 28.1
T21 T21	133	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK214 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	44.7	0.38	2.8685	-0.9532	4	17.04	409.5	3.80	100.6	3.606	0.66	0.71	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T21 T21	134	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1030 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 45.7, geometry warning, and strain ΔE = 45.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.2 · logP -2.77 · TPSA 144.2	47.3	0.56	1.7890	-1.4338	3	45.72	270.2	-2.77	144.2	4.022	0.60	0.84	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; high strain Δ 45.7
T21 T21	135	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_162 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.3 · logP 2.90 · TPSA 77.4	44.0	0.43	2.2565	-1.0127	7	14.65	342.3	2.90	77.4	3.810	0.73	0.71	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T21 T21	136	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_64 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 6 protein contact clashes, geometry warning, and strain ΔE = 20.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.5 · logP 1.71 · TPSA 78.5	44.8	0.44	1.7604	-0.8040	7	19.99	419.5	1.71	78.5	3.151	0.70	0.75	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 6 protein contact clashes
T21 T21	137	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30879420 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 3.21 · TPSA 64.0	45.7	0.31	3.1788	-0.9342	1	10.62	348.4	3.21	64.0	1.988	0.62	0.61	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes
T21 T21	138	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56774766 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 25.4, geometry warning, and strain ΔE = 25.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 356.5 · logP 3.86 · TPSA 43.8	44.6	0.37	3.2377	-1.0070	3	25.38	356.5	3.86	43.8	2.200	0.59	0.69	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 25.4
T21 T21	139	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30932461 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.4 · logP 1.37 · TPSA 119.5	42.2	0.14	5.2180	-0.9891	2	15.13	358.4	1.37	119.5	1.955	0.70	0.63	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein clashes
T21 T21	140	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_338 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 27.9, geometry warning, and strain ΔE = 27.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 274.7 · logP -1.47 · TPSA 124.0	49.6	0.50	2.8594	-1.5396	2	27.90	274.7	-1.47	124.0	3.816	0.66	0.78	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 27.9
T21 T21	141	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46041679 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.4 · logP 4.34 · TPSA 76.0	43.1	0.41	2.5128	-0.8925	7	15.70	366.4	4.34	76.0	2.408	0.54	0.72	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T21 T21	142	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC439 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 20.3 and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 460.7 · logP 5.30 · TPSA 55.8	42.6	0.38	2.2406	-0.7890	7	20.29	460.7	5.30	55.8	5.224	0.40	0.70	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 20.3
T21 T21	143	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_63 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 396.6 · logP 6.26 · TPSA 37.3	41.0	0.46	1.9447	-0.9951	12	16.88	396.6	6.26	37.3	4.624	0.43	0.75	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 8 clashes; 1 protein clash
T21 T21	144	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_428 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 414.7 · logP 8.02 · TPSA 20.2	37.6	0.47	1.4481	-0.8233	15	19.60	414.7	8.02	20.2	4.388	0.40	0.70	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 7 clashes; 1 protein clash
T21 T21	145	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1274773112 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 205.2 · logP 0.52 · TPSA 92.0	53.2	0.46	3.2238	-1.6855	1	16.26	205.2	0.52	92.0	2.641	0.73	0.87	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes
T21 T21	146	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57009636 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.3 · logP 1.60 · TPSA 88.0	50.8	0.42	2.3970	-1.0888	2	15.68	315.3	1.60	88.0	2.587	0.73	0.79	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T21 T21	147	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31233831 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 29.8, geometry warning, and strain ΔE = 29.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 362.5 · logP 2.61 · TPSA 98.0	47.6	0.43	2.5837	-1.0438	3	29.82	362.5	2.61	98.0	2.249	0.58	0.77	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 29.8
T21 T21	148	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z133716394 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 20.6, geometry warning, and strain ΔE = 20.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.9 · logP 1.81 · TPSA 97.5	48.1	0.30	4.1409	-1.1920	2	20.61	374.9	1.81	97.5	1.870	0.73	0.79	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 20.6
T21 T21	149	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_125 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 27.9, geometry warning, and strain ΔE = 27.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.5 · logP 4.29 · TPSA 83.0	45.5	0.46	2.3234	-0.9888	2	27.86	395.5	4.29	83.0	2.620	0.40	0.71	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 27.9
T21 T21	150	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z237576524 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 21.1, geometry warning, and strain ΔE = 21.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 3.64 · TPSA 49.2	46.1	0.43	2.6394	-1.1623	1	21.10	325.4	3.64	49.2	2.771	0.62	0.50	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 21.1
T21 T21	151	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_171 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 307.3 · logP 2.41 · TPSA 94.8	48.0	0.42	2.4427	-1.1068	2	12.43	307.3	2.41	94.8	2.193	0.58	0.75	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T21 T21	152	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0569 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.3 · logP 0.23 · TPSA 141.2	46.7	0.35	3.4069	-1.1309	2	19.76	324.3	0.23	141.2	2.403	0.60	0.77	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T21 T21	153	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC270 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP 2.60 · TPSA 71.2	46.1	0.43	2.7519	-1.2690	7	11.57	281.3	2.60	71.2	2.084	0.73	0.78	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T21 T21	154	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45635483 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 24.9, geometry warning, and strain ΔE = 24.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.5 · logP 2.43 · TPSA 106.3	47.9	0.45	2.5760	-1.1852	4	24.91	368.5	2.43	106.3	1.935	0.62	0.81	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 24.9
T21 T21	155	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_59 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 370.4 · logP 3.12 · TPSA 102.5	44.6	0.43	2.1866	-0.9785	6	16.65	370.4	3.12	102.5	2.148	0.58	0.74	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T21 T21	156	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956756 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 263.3 · logP 3.82 · TPSA 53.4	50.3	0.35	3.4157	-1.2117	1	19.02	263.3	3.82	53.4	2.238	0.73	0.81	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T21 T21	157	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1521553597 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 426.5 · logP 3.08 · TPSA 84.4	41.3	0.44	2.5205	-1.0027	7	15.46	426.5	3.08	84.4	3.318	0.55	0.70	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T21 T21	158	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56821488 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 21.8, geometry warning, and strain ΔE = 21.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 447.0 · logP 5.33 · TPSA 75.3	43.0	0.38	2.7895	-0.9572	1	21.82	447.0	5.33	75.3	2.123	0.28	0.80	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 21.8
T21 T21	159	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45614063 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 11 protein contact clashes; moderate strain Δ 23.7, geometry warning, and strain ΔE = 23.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.5 · logP 2.43 · TPSA 106.3	48.2	0.50	1.8318	-1.1248	4	23.72	368.5	2.43	106.3	1.876	0.62	0.73	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 11 protein contact clashes; moderate strain Δ 23.7
T21 T21	160	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC107 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 49.3, geometry warning, and strain ΔE = 49.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 353.5 · logP 3.22 · TPSA 48.5	44.3	0.51	1.5074	-1.0138	4	49.34	353.5	3.22	48.5	4.586	0.65	0.71	0.92	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; high strain Δ 49.3
T21 T21	161	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_43 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.5 · logP 3.93 · TPSA 56.9	44.3	0.48	1.3848	-0.8768	7	21.40	376.5	3.93	56.9	2.052	0.62	0.67	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 21.4
T21 T21	162	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z238757166 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 380.5 · logP 4.30 · TPSA 60.5	40.7	0.24	3.9831	-0.8883	2	21.37	380.5	4.30	60.5	2.294	0.43	0.77	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 21.4
T21 T21	163	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z68347496 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 25.1, geometry warning, and strain ΔE = 25.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 425.5 · logP 2.58 · TPSA 124.6	42.9	0.36	3.0740	-0.9010	3	25.10	425.5	2.58	124.6	2.008	0.45	0.85	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 25.1
T21 T21	164	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45359950 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.6 · logP 2.62 · TPSA 74.8	41.3	0.29	3.4606	-0.9091	5	16.49	428.6	2.62	74.8	2.247	0.58	0.73	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T21 T21	165	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-35 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 38.5, geometry warning, and strain ΔE = 38.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.9 · logP 0.85 · TPSA 108.3	40.2	0.49	1.4428	-0.9010	12	38.52	385.9	0.85	108.3	2.936	0.70	0.78	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 38.5
T21 T21	166	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z108847942 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 389.5 · logP 2.80 · TPSA 90.3	42.0	0.44	1.9531	-0.9206	8	18.61	389.5	2.80	90.3	2.100	0.62	0.63	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T21 T21	167	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK155 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 4.14 · TPSA 108.8	41.5	0.40	2.6728	-0.9711	5	14.04	410.5	4.14	108.8	3.506	0.48	0.74	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T21 T21	168	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC271 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.3 · logP 2.30 · TPSA 91.4	46.1	0.45	2.3625	-1.2009	7	12.27	297.3	2.30	91.4	2.229	0.70	0.78	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T21 T21	169	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857987 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.8 · logP 1.89 · TPSA 89.3	38.8	0.24	4.1687	-1.0473	10	12.05	352.8	1.89	89.3	1.746	0.70	0.82	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T21 T21	170	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56774554 Hydrophobic burial looks adequate: 33% exposed (8/24 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 17 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 426.5 · logP 3.61 · TPSA 94.5	35.6	0.22	4.1438	-0.8459	8	15.62	426.5	3.61	94.5	3.925	0.70	0.64	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 2 protein clashes
T21 T21	171	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC490 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 3.58 · TPSA 92.4	39.1	0.28	3.7954	-0.9508	5	12.84	394.5	3.58	92.4	3.774	0.58	0.68	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T21 T21	172	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK215 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	38.5	0.20	4.1891	-0.8418	5	19.03	409.5	3.80	100.6	3.704	0.66	0.73	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T21 T21	173	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK136 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 4.98 · TPSA 85.0	31.6	0.39	2.4915	-0.8680	14	18.27	409.5	4.98	85.0	3.291	0.48	0.72	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T21 T21	174	6 Front 6	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC486 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 6 protein contact clashes; moderate strain Δ 25.6 and strain ΔE = 25.6 kcal/mol. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 519.8 · logP 6.81 · TPSA 60.2	36.1	0.37	2.0248	-0.6387	12	25.62	519.8	6.81	60.2	5.293	0.33	0.76	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 15 clashes; 6 protein contact clashes; moderate strain Δ 25.6
T21 T21	175	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56891526 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 20.4, geometry warning, and strain ΔE = 20.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 279.3 · logP 1.39 · TPSA 90.3	50.4	0.41	3.1648	-1.3410	2	20.40	279.3	1.39	90.3	3.061	0.73	0.84	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 20.4
T21 T21	176	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0165 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 54.3, geometry warning, and strain ΔE = 54.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.3 · logP -0.22 · TPSA 127.3	47.3	0.41	3.4615	-1.4394	1	54.32	292.3	-0.22	127.3	3.833	0.70	0.83	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 54.3
T21 T21	177	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49907521 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 3.81 · TPSA 62.5	47.0	0.34	3.0970	-1.0954	1	19.76	325.4	3.81	62.5	2.497	0.62	0.80	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T21 T21	178	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0563 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; high strain Δ 36.6, geometry warning, and strain ΔE = 36.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 1.19 · TPSA 150.2	45.7	0.37	3.0017	-1.1123	1	36.56	355.4	1.19	150.2	2.614	0.60	0.74	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; high strain Δ 36.6
T21 T21	179	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z286182030 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 33.1, geometry warning, and strain ΔE = 33.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 439.7 · logP 2.69 · TPSA 106.3	42.8	0.43	2.5323	-1.1631	6	33.10	439.7	2.69	106.3	2.129	0.62	0.73	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; high strain Δ 33.1
T21 T21	180	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_101 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 21.5, geometry warning, and strain ΔE = 21.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 389.5 · logP 2.27 · TPSA 89.7	40.3	0.27	3.4811	-0.8412	4	21.52	389.5	2.27	89.7	3.687	0.58	0.75	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 21.5
T21 T21	181	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1541815088 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 307.4 · logP 2.82 · TPSA 75.6	47.8	0.42	2.4008	-1.1626	3	19.70	307.4	2.82	75.6	1.981	0.62	0.81	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T21 T21	182	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56857031 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 28.9, geometry warning, and strain ΔE = 28.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.4 · logP 2.82 · TPSA 88.1	42.5	0.44	2.7505	-1.2218	2	28.85	304.4	2.82	88.1	2.235	0.34	0.78	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 28.9
T21 T21	183	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16382127 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 29.0, geometry warning, and strain ΔE = 29.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.5 · logP 1.21 · TPSA 106.8	40.2	0.31	3.3902	-0.9143	8	28.96	403.5	1.21	106.8	2.899	0.66	0.82	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 29.0
T21 T21	184	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_170 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 307.3 · logP 2.41 · TPSA 94.8	45.4	0.32	3.5443	-1.1005	2	18.71	307.3	2.41	94.8	2.210	0.58	0.78	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T21 T21	185	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_65 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein clash; high strain Δ 47.7, geometry warning, and strain ΔE = 47.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.4 · logP -0.07 · TPSA 143.6	39.8	0.43	2.5550	-1.0753	6	47.74	369.4	-0.07	143.6	3.843	0.60	0.73	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; high strain Δ 47.7
T21 T21	186	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3008 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; high strain Δ 32.7, geometry warning, and strain ΔE = 32.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 246.2 · logP 1.10 · TPSA 112.4	39.6	0.36	3.8455	-1.4051	1	32.71	246.2	1.10	112.4	4.188	0.45	0.74	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 5 clashes; 2 protein clashes; high strain Δ 32.7
T21 T21	187	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16383985 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 28.1, geometry warning, and strain ΔE = 28.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 397.4 · logP 3.04 · TPSA 105.8	39.5	0.48	1.7166	-0.9269	11	28.11	397.4	3.04	105.8	2.973	0.58	0.78	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 28.1
T21 T21	188	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_46 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 49.1, geometry warning, and strain ΔE = 49.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.7 · logP 2.02 · TPSA 102.8	38.6	0.49	1.9295	-1.0923	9	49.08	332.7	2.02	102.8	2.067	0.52	0.81	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash; high strain Δ 49.1
T21 T21	189	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27682971 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes; high strain Δ 32.5, geometry warning, and strain ΔE = 32.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.3 · logP 1.69 · TPSA 119.5	42.8	0.15	5.1953	-1.0785	1	32.49	344.3	1.69	119.5	1.899	0.70	0.76	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes; high strain Δ 32.5
T21 T21	190	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_44 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes; high strain Δ 31.7, geometry warning, and strain ΔE = 31.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 283.3 · logP 1.46 · TPSA 110.9	42.1	0.27	4.3868	-1.2747	1	31.66	283.3	1.46	110.9	2.406	0.63	0.74	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 3 protein clashes; high strain Δ 31.7
T21 T21	191	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC394 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.5 · logP 4.30 · TPSA 108.8	41.2	0.38	2.9630	-0.9892	5	13.98	428.5	4.30	108.8	3.809	0.48	0.80	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T21 T21	192	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44305068 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 3 protein clashes, geometry warning, and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.8 · logP 3.74 · TPSA 102.4	34.5	0.24	4.1316	-0.9540	9	19.60	400.8	3.74	102.4	2.336	0.58	0.67	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T21 T21	193	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC457 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; high strain Δ 39.7 and strain ΔE = 39.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 460.7 · logP 2.27 · TPSA 74.4	41.0	0.32	2.9105	-0.8098	7	39.68	460.7	2.27	74.4	5.975	0.55	0.72	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 12 clashes; 1 protein clash; high strain Δ 39.7
T21 T21	194	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3647 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.4 · logP 1.02 · TPSA 87.5	47.8	0.39	2.2808	-1.0276	3	10.36	328.4	1.02	87.5	2.448	0.70	0.78	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T21 T21	195	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49995281 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 35.4, geometry warning, and strain ΔE = 35.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.4 · logP 1.39 · TPSA 118.4	45.9	0.40	2.5843	-0.9812	5	35.41	364.4	1.39	118.4	3.129	0.70	0.84	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; high strain Δ 35.4
T21 T21	196	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56174642 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; high strain Δ 37.3, geometry warning, and strain ΔE = 37.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 329.4 · logP 3.35 · TPSA 72.2	44.4	0.34	3.1547	-0.9682	1	37.34	329.4	3.35	72.2	3.675	0.62	0.70	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; high strain Δ 37.3
T21 T21	197	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19651549 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 4 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.3 · logP 3.21 · TPSA 83.6	45.2	0.24	4.8428	-1.3459	2	15.70	301.3	3.21	83.6	2.149	0.70	0.78	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein clashes
T21 T21	198	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_626 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; high strain Δ 31.4, geometry warning, and strain ΔE = 31.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.5 · logP 1.71 · TPSA 110.9	45.2	0.31	3.5786	-1.1846	2	31.41	343.5	1.71	110.9	2.415	0.73	0.75	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; high strain Δ 31.4
T21 T21	199	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2013 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 11 protein contact clashes; moderate strain Δ 24.7, geometry warning, and strain ΔE = 24.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 345.3 · logP 1.22 · TPSA 115.1	42.1	0.35	2.4264	-0.9867	5	24.71	345.3	1.22	115.1	2.598	0.73	0.70	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 11 protein contact clashes; moderate strain Δ 24.7
T21 T21	200	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	GemmaOHDUnisi_6 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; high strain Δ 53.4, geometry warning, and strain ΔE = 53.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.4 · logP 3.60 · TPSA 115.6	44.7	0.37	2.7054	-0.9646	1	53.43	404.4	3.60	115.6	2.351	0.55	0.80	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 53.4

Score composition ▼ show

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 / ADMET 18% · ADMET score with hERG/AMES/DILI/bioaccumulation penalties — Pareto objective

Ecotoxicology 9% · fish/daphnia/algae LC50 classes + bioaccumulation + persistence — Pareto objective

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: Pareto fronts are built from six default objectives — docking score, ligand efficiency, burial depth, strain energy, ADMET safety, and ecotoxicology (fish/daphnia/algae LC₅₀ + bioaccumulation + persistence). Front 1 contains non-dominated ligands: no other ligand beats them across all six objectives simultaneously. Inside each front, ligands are ordered by a compromise score with explicit penalties for PAINS, reactivity, toxicity alerts, geometry warnings, excluded poses, and artifact annotations. The top 200 are returned using a diversity-aware selection step.

Methodology ▼ show

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. `SASA: done` = cached FreeSASA metrics. `queued/running` = background worker scheduled. `failed` = worker failed. `missing` = no SASA cached yet.

3. Liability penalties. PAINS motifs, reactive groups, toxicity alerts, artifact annotations, geometry warnings, and excluded-pose flags reduce the compromise score and are shown explicitly.

4. Pareto ranking. Front 1 = non-dominated ligands (no other ligand is better in all objectives simultaneously). Lower front number = more balanced profile.

5. Missing SASA handling. Missing SASA lowers `Data completeness` to `Provisional` but does not automatically reject a ligand. Binding and geometry axes stay independent.

6. Compromise score. `100 × clamp(weighted positive − liability penalty − missing-data penalty)`. Weights: docking 28%, burial 18%, strain 14%, safety/ecotox 18%, synthesis 10%, native similarity 12% (when reference exists).

7. Component details. Docking = `final_rank_score` 55% + `score_inter_norm` 30% + raw `score` 15%. Strain = `strain_delta` 55% + `score_intra_norm` 30% + geometry sanity 15%.

8. Final shortlist. Top 50 per target taken front-by-front with diversity-aware selection — near-duplicate analogs do not dominate.

How to read the table. `Pareto` = non-dominated layer, `Compromise` = within-front ordering score, `n_exposed` = burial proxy (lower is better), `Strain dE` = conformational stress, colored dots = quick green/orange/red cue.

How to use selections. Mark compounds row-by-row, save to `Current`/`Temp`/`A/B/C` sets, export to SDF/XLSX/CSV, or send to downstream analysis pages.