Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

L. major DHFR-TS · T09

L. major

Protein: DHFR-thymidylate synthase (bifunctional)

Receptor context: 1 cofactors / ions kept for scoring, 0 ligand-like HETATM excluded.

Kept context: A:NDP301

Targets

each capped at 50 ligands

Best-pose candidates

639

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 3 · Dropped 3

Stayed 197 of 200 legacy picks

T09

Native Front 1: 11

200 / 639 shortlisted

Best: Z234853480 · score 58.2

Pareto layers observed: 13

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

Diversity: novelty 0.45 · close analogs 0

New vs legacy: added 3 · dropped 3 · stayed 197/200

Added: Z18509545, Z49580011, Z18477782 · Dropped: Z56932065, OHD_ACDS_36, NMT-TY0541

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
T09 T09	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z234853480 strong docking, well-buried hydrophobics, clean safety profile Details Why selected: Strong docking score 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 234.3 · logP 2.07 · TPSA 58.3	58.2	0.79	0.9817	-1.6526	0	12.34	234.3	2.07	58.3	2.679	0.76	0.34	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash
T09 T09	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1431039903 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, 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 251.3 · logP 2.24 · TPSA 65.1	57.8	0.72	1.3293	-1.4830	1	6.58	251.3	2.24	65.1	2.896	0.73	0.55	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T09 T09	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_93 strong docking, well-buried hydrophobics, clean safety profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 288.3 · logP -0.67 · TPSA 63.4	57.2	0.79	0.0499	-1.2929	0	16.33	288.3	-0.67	63.4	5.289	0.76	0.50	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes
T09 T09	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44305789 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score 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 237.3 · logP 2.88 · TPSA 49.3	56.9	0.65	2.0183	-1.4761	0	7.00	237.3	2.88	49.3	1.948	0.76	0.38	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T09 T09	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC287 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash; 1 cofactor-context clash, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 235.3 · logP -0.33 · TPSA 98.8	57.4	0.80	0.8777	-1.6535	1	18.43	235.3	-0.33	98.8	3.110	0.73	0.53	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; 1 cofactor-context clash
T09 T09	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z111781472 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, 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 266.3 · logP 2.72 · TPSA 52.9	56.5	0.67	1.1143	-1.2796	2	9.61	266.3	2.72	52.9	2.008	0.76	0.58	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T09 T09	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_912 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 227.2 · logP 1.50 · TPSA 78.3	56.0	0.84	0.0914	-1.5267	0	16.74	227.2	1.50	78.3	2.423	0.63	0.39	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T09 T09	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-35 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score 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 241.3 · logP 1.91 · TPSA 59.5	55.3	0.69	1.7674	-1.5169	0	8.37	241.3	1.91	59.5	3.216	0.73	0.36	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T09 T09	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46033738 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score 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 292.3 · logP 3.93 · TPSA 57.5	55.9	0.71	0.4708	-1.2057	1	10.78	292.3	3.93	57.5	2.282	0.76	0.37	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T09 T09	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_976 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.4 · logP 5.36 · TPSA 14.1	50.1	0.71	0.1924	-1.1506	3	4.82	302.4	5.36	14.1	2.970	0.50	0.48	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash
T09 T09	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_983 reasonable synthesis profile Details Why selected: Good docking score, 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 297.3 · logP 4.45 · TPSA 51.1	48.4	0.56	1.7972	-1.1337	4	4.64	297.3	4.45	51.1	3.134	0.73	0.48	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T09 T09	12	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0169 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; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 248.3 · logP 1.53 · TPSA 90.1	57.3	0.69	2.1361	-1.6385	0	15.15	248.3	1.53	90.1	2.498	0.73	0.52	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T09 T09	13	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_83 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 4 protein contact 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 325.4 · logP 0.72 · TPSA 103.1	52.9	0.74	0.1904	-1.2177	2	19.64	325.4	0.72	103.1	3.918	0.66	0.55	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T09 T09	14	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1037335854 well-buried hydrophobics, clean safety profile Details Why selected: Good docking score 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 281.1 · logP 2.43 · TPSA 59.3	50.9	0.62	2.6549	-1.6040	1	17.20	281.1	2.43	59.3	3.685	0.76	0.34	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T09 T09	15	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29395300 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 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 328.4 · logP 2.00 · TPSA 84.8	50.2	0.72	-0.0067	-1.1479	3	24.67	328.4	2.00	84.8	3.858	0.70	0.47	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes; moderate strain Δ 24.7
T09 T09	16	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_913 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein contact clashes, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 228.2 · logP 0.89 · TPSA 91.2	55.3	0.83	0.1038	-1.4931	0	18.39	228.2	0.89	91.2	2.495	0.63	0.39	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T09 T09	17	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_26 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, 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 434.2 · logP 4.55 · TPSA 59.2	48.5	0.58	1.4512	-1.1208	1	5.40	434.2	4.55	59.2	2.985	0.43	0.57	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T09 T09	18	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_170 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 383.4 · logP 4.21 · TPSA 67.0	48.7	0.59	1.8556	-1.1743	0	15.82	383.4	4.21	67.0	3.180	0.43	0.54	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T09 T09	19	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1431036083 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, 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 285.8 · logP 2.90 · TPSA 65.1	56.2	0.66	1.8393	-1.4360	1	7.17	285.8	2.90	65.1	2.941	0.73	0.58	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T09 T09	20	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_48 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, 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 366.8 · logP 3.69 · TPSA 99.6	49.0	0.49	2.0522	-1.0173	0	13.05	366.8	3.69	99.6	2.599	0.58	0.50	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T09 T09	21	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_67 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 485.3 · logP 5.74 · TPSA 16.5	43.7	0.62	0.3179	-0.8763	0	14.56	485.3	5.74	16.5	5.157	0.20	0.58	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes
T09 T09	22	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_975 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, 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 313.4 · logP 4.92 · TPSA 37.9	50.2	0.65	1.5111	-1.2862	3	4.89	313.4	4.92	37.9	3.094	0.62	0.48	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T09 T09	23	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49718975 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; 1 protein clash; moderate strain Δ 20.7, geometry warning, and strain ΔE = 20.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.7 · logP 1.99 · TPSA 90.6	54.1	0.65	2.0710	-1.5256	1	20.73	264.7	1.99	90.6	2.445	0.73	0.53	0.45	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 20.7
T09 T09	24	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45614029 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 23.0, geometry warning, and strain ΔE = 23.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 330.4 · logP 1.27 · TPSA 106.3	52.7	0.58	1.5831	-1.2088	0	23.03	330.4	1.27	106.3	1.716	0.73	0.42	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 23.0
T09 T09	25	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_128 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; 8 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 23.0, geometry warning, and strain ΔE = 23.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.4 · logP 2.21 · TPSA 87.6	52.0	0.68	1.0975	-1.3270	0	22.97	300.4	2.21	87.6	2.809	0.58	0.48	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 23.0
T09 T09	26	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	GemmaOHDUnisi_30 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score 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 279.3 · logP 3.48 · TPSA 73.3	52.5	0.61	1.5680	-1.2371	1	10.29	279.3	3.48	73.3	2.332	0.73	0.38	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T09 T09	27	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_44 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; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 334.2 · logP 3.71 · TPSA 89.8	54.0	0.57	2.0910	-1.2461	1	9.04	334.2	3.71	89.8	2.137	0.58	0.75	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T09 T09	28	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z21485324 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score 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 294.3 · logP 3.30 · TPSA 75.6	51.9	0.61	1.3391	-1.2136	1	5.14	294.3	3.30	75.6	2.240	0.70	0.33	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T09 T09	29	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2755722093 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes 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	51.7	0.66	2.2498	-1.6159	2	9.41	254.3	1.80	76.2	2.598	0.73	0.32	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes
T09 T09	30	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0977 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 37.9, geometry warning, and strain ΔE = 37.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.4 · logP 1.66 · TPSA 117.9	51.9	0.68	1.0140	-1.2742	0	37.85	340.4	1.66	117.9	2.431	0.70	0.35	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 37.9
T09 T09	31	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC410 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 6 protein contact clashes, geometry warning, and strain ΔE = 19.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.4 · logP 2.45 · TPSA 104.8	50.9	0.62	0.6143	-1.0021	0	19.17	350.4	2.45	104.8	3.351	0.58	0.51	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes
T09 T09	32	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_316 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein contact clashes, 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 427.6 · logP 2.76 · TPSA 44.1	50.2	0.65	0.6850	-1.0203	1	18.56	427.6	2.76	44.1	5.217	0.62	0.60	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes
T09 T09	33	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z966775152 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 20.1, geometry warning, and strain ΔE = 20.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.2 · logP 2.41 · TPSA 86.5	52.1	0.61	1.7746	-1.3497	0	20.12	254.2	2.41	86.5	2.109	0.70	0.36	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 20.1
T09 T09	34	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC271 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 5 protein contact clashes; 1 cofactor-context clash, 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 297.3 · logP 2.30 · TPSA 91.4	53.2	0.67	0.4571	-1.1812	1	19.61	297.3	2.30	91.4	2.229	0.70	0.49	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; 1 cofactor-context clash
T09 T09	35	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30538241 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.1, geometry warning, and strain ΔE = 22.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 442.3 · logP 3.85 · TPSA 91.4	49.9	0.64	0.5681	-0.9631	1	22.09	442.3	3.85	91.4	2.701	0.58	0.40	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 22.1
T09 T09	36	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57176222 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; 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 302.2 · logP 1.94 · TPSA 131.4	50.7	0.55	2.2138	-1.2136	0	22.81	302.2	1.94	131.4	2.911	0.66	0.50	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.8
T09 T09	37	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56821783 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash; 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 331.4 · logP 2.06 · TPSA 75.8	50.4	0.67	1.4431	-1.3428	1	22.62	331.4	2.06	75.8	2.217	0.58	0.36	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 22.6
T09 T09	38	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29524163 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 25.6, geometry warning, and strain ΔE = 25.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 363.3 · logP 2.24 · TPSA 57.7	49.3	0.68	0.5767	-1.1608	3	25.64	363.3	2.24	57.7	1.971	0.65	0.37	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 25.6
T09 T09	39	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_466 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 318.4 · logP 3.85 · TPSA 44.8	49.6	0.63	1.2456	-1.1808	1	11.53	318.4	3.85	44.8	2.804	0.62	0.29	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash
T09 T09	40	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z235511374 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 4 protein contact clashes; moderate strain Δ 27.3, geometry warning, and strain ΔE = 27.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 3.44 · TPSA 75.1	49.0	0.71	0.2771	-1.1663	2	27.33	331.4	3.44	75.1	2.294	0.58	0.33	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; moderate strain Δ 27.3
T09 T09	41	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45413197 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support 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 454.5 · logP 1.16 · TPSA 102.5	48.6	0.44	2.3363	-0.9194	0	16.13	454.5	1.16	102.5	2.124	0.70	0.39	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T09 T09	42	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_3 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 22.7, geometry warning, and strain ΔE = 22.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 408.6 · logP 3.65 · TPSA 59.6	47.6	0.60	0.7937	-0.9065	0	22.67	408.6	3.65	59.6	4.524	0.55	0.57	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 22.7
T09 T09	43	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z88883356 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, 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 320.3 · logP 2.51 · TPSA 75.3	51.4	0.55	1.8235	-1.1572	0	16.40	320.3	2.51	75.3	2.005	0.62	0.52	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T09 T09	44	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31225409 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein contact 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 337.5 · logP 5.66 · TPSA 37.8	47.4	0.68	0.2160	-1.1050	3	18.98	337.5	5.66	37.8	2.172	0.50	0.42	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes
T09 T09	45	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_DCM_34 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 21.6, geometry warning, strain ΔE = 21.6 kcal/mol, and tox alerts x2. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 293.4 · logP 4.15 · TPSA 36.1	47.2	0.67	1.1658	-1.2856	1	21.55	293.4	4.15	36.1	1.802	0.60	0.35	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x2, Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 21.6
T09 T09	46	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57183373 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, 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	48.7	0.47	2.8961	-1.2135	0	15.88	286.2	2.28	111.1	2.375	0.66	0.44	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T09 T09	47	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395442 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; 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 280.3 · logP 2.76 · TPSA 65.1	46.1	0.46	2.8993	-1.2223	2	25.10	280.3	2.76	65.1	2.553	0.76	0.40	0.60	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 25.1
T09 T09	48	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_47 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.8 · logP 3.36 · TPSA 87.6	49.0	0.59	1.5860	-1.2146	0	15.04	337.8	3.36	87.6	2.664	0.58	0.34	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash
T09 T09	49	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC409 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 28.5, geometry warning, and strain ΔE = 28.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.5 · logP 2.92 · TPSA 91.7	50.8	0.65	0.8809	-1.0921	0	28.47	366.5	2.92	91.7	3.323	0.58	0.49	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 28.5
T09 T09	50	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46033750 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 3.94 · TPSA 76.0	47.1	0.46	2.4959	-1.0235	2	12.87	352.4	3.94	76.0	2.395	0.73	0.38	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash
T09 T09	51	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_995 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support 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 312.4 · logP 5.50 · TPSA 36.7	47.0	0.51	1.8962	-1.1220	0	8.00	312.4	5.50	36.7	2.176	0.50	0.40	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T09 T09	52	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_973 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, 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 330.4 · logP 5.25 · TPSA 31.2	46.1	0.63	1.5357	-1.2474	4	9.04	330.4	5.25	31.2	2.976	0.50	0.48	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T09 T09	53	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_40 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; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.4 · logP 3.98 · TPSA 42.0	50.7	0.56	1.5833	-1.1599	0	16.69	332.4	3.98	42.0	2.047	0.62	0.48	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T09 T09	54	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56902329 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 5 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 435.3 · logP 1.98 · TPSA 92.0	50.5	0.63	0.6469	-1.0874	0	38.54	435.3	1.98	92.0	3.448	0.66	0.54	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 38.5
T09 T09	55	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_43 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 296.4 · logP 1.83 · TPSA 100.3	52.7	0.54	2.3281	-1.2374	2	11.39	296.4	1.83	100.3	2.834	0.70	0.75	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T09 T09	56	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z246803428 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 27.3, geometry warning, and strain ΔE = 27.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.4 · logP 3.35 · TPSA 68.3	50.7	0.61	0.9929	-1.1221	0	27.34	328.4	3.35	68.3	1.916	0.62	0.42	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 27.3
T09 T09	57	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_181 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; 1 cofactor-context clash, geometry warning, and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.4 · logP 1.58 · TPSA 128.2	51.0	0.43	2.6386	-1.0151	0	18.91	367.4	1.58	128.2	2.538	0.66	0.73	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; 1 cofactor-context clash
T09 T09	58	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29294093 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; very favorable intra outlier; high strain Δ 33.7, geometry warning, and strain ΔE = 33.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 491.6 · logP 2.75 · TPSA 122.3	49.3	0.55	1.7612	-0.7931	1	33.72	491.6	2.75	122.3	3.193	0.55	0.57	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; very favorable intra outlier; high strain Δ 33.7
T09 T09	59	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49890534 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; 1 protein clash; moderate strain Δ 24.0, geometry warning, and strain ΔE = 24.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 298.4 · logP 3.46 · TPSA 70.4	50.1	0.65	1.7532	-1.3855	3	24.00	298.4	3.46	70.4	2.438	0.73	0.42	0.57	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 24.0
T09 T09	60	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0544 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; high strain Δ 32.3, geometry warning, and strain ΔE = 32.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.3 · logP -0.39 · TPSA 176.0	50.9	0.60	1.7511	-1.2648	0	32.32	295.3	-0.39	176.0	2.424	0.53	0.78	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.3
T09 T09	61	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC553 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, 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 353.4 · logP 0.97 · TPSA 134.1	47.7	0.56	1.9398	-1.1548	2	19.79	353.4	0.97	134.1	3.480	0.63	0.52	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T09 T09	62	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_186 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein contact clashes; moderate strain Δ 27.5, geometry warning, and strain ΔE = 27.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 473.2 · logP 3.08 · TPSA 74.4	46.4	0.70	0.2146	-1.1128	4	27.46	473.2	3.08	74.4	3.635	0.47	0.65	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; moderate strain Δ 27.5
T09 T09	63	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2024_6 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 57.0, geometry warning, and strain ΔE = 57.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.2 · logP 1.29 · TPSA 144.1	46.5	0.64	1.1686	-1.2211	1	57.05	354.2	1.29	144.1	3.512	0.60	0.51	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 57.0
T09 T09	64	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49894143 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; 11 protein contact clashes, geometry warning, and strain ΔE = 19.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.9 · logP 4.67 · TPSA 50.2	49.3	0.56	1.6573	-1.0962	1	19.22	342.9	4.67	50.2	2.420	0.62	0.43	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 11 protein contact clashes
T09 T09	65	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56774554 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. 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 426.5 · logP 3.61 · TPSA 94.5	45.9	0.43	2.6142	-0.9475	0	17.26	426.5	3.61	94.5	3.925	0.70	0.39	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 1 protein clash
T09 T09	66	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_184 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.4 · logP 1.11 · TPSA 104.4	44.5	0.45	3.3666	-1.2140	4	11.58	323.4	1.11	104.4	3.199	0.70	0.52	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes
T09 T09	67	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49618634 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score 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 296.4 · logP 1.99 · TPSA 62.1	45.5	0.62	1.8768	-1.3599	3	22.85	296.4	1.99	62.1	2.755	0.70	0.30	0.68	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 22.8
T09 T09	68	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45614013 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 30.0, geometry warning, and strain ΔE = 30.0 kcal/mol. 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	51.9	0.58	1.8498	-1.2603	0	29.97	312.4	1.13	106.3	1.643	0.73	0.42	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 30.0
T09 T09	69	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK214 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein contact 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 409.5 · logP 3.80 · TPSA 100.6	45.9	0.56	1.0459	-0.9154	2	23.31	409.5	3.80	100.6	3.606	0.66	0.39	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 23.3
T09 T09	70	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z14183817 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 5 protein contact 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 383.8 · logP 3.18 · TPSA 82.0	44.9	0.58	0.9224	-0.9570	2	24.21	383.8	3.18	82.0	3.568	0.62	0.30	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 24.2
T09 T09	71	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31121995 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 23.9, geometry warning, and strain ΔE = 23.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 3.56 · TPSA 56.3	47.7	0.64	0.6682	-1.1148	2	23.93	327.4	3.56	56.3	2.856	0.62	0.39	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 23.9
T09 T09	72	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z116814534 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support 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 410.5 · logP 2.53 · TPSA 86.4	45.1	0.49	1.9230	-0.9187	2	14.34	410.5	2.53	86.4	2.119	0.58	0.33	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T09 T09	73	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_10 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 387.3 · logP 4.56 · TPSA 52.2	43.7	0.59	1.2884	-1.1071	2	15.05	387.3	4.56	52.2	2.468	0.37	0.57	0.35	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; 1 cofactor-context clash
T09 T09	74	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_279 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 26.5, geometry warning, and strain ΔE = 26.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 448.7 · logP 1.04 · TPSA 24.2	47.5	0.57	0.7262	-0.8550	2	26.54	448.7	1.04	24.2	5.710	0.73	0.62	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 26.5
T09 T09	75	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC408 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 28.0, geometry warning, and strain ΔE = 28.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.4 · logP 2.25 · TPSA 104.5	49.8	0.65	0.8514	-1.0584	1	28.00	361.4	2.25	104.5	3.275	0.58	0.45	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 28.0
T09 T09	76	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z237649744 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 24.8, geometry warning, and strain ΔE = 24.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.3 · logP 3.81 · TPSA 68.3	50.3	0.59	1.3775	-1.1367	0	24.79	393.3	3.81	68.3	1.981	0.62	0.42	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 24.8
T09 T09	77	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0566 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, geometry warning, and strain ΔE = 18.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP 0.02 · TPSA 150.0	48.0	0.46	3.3810	-1.3517	0	18.83	280.3	0.02	150.0	2.318	0.53	0.75	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T09 T09	78	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_133 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.3 · logP 5.24 · TPSA 34.9	41.0	0.59	1.4848	-1.1431	5	13.56	369.3	5.24	34.9	3.742	0.32	0.66	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash
T09 T09	79	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY1004 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; high strain Δ 34.1, geometry warning, and strain ΔE = 34.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 312.4 · logP 0.87 · TPSA 117.9	48.5	0.50	3.0588	-1.2939	0	34.07	312.4	0.87	117.9	2.415	0.73	0.35	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; high strain Δ 34.1
T09 T09	80	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK16 Hydrophobic burial looks adequate: 26% exposed (6/23 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 2 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 397.5 · logP 3.64 · TPSA 99.0	42.2	0.57	0.8703	-0.9086	6	16.80	397.5	3.64	99.0	3.317	0.58	0.52	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes
T09 T09	81	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0409 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 24.1, geometry warning, and strain ΔE = 24.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 0.40 · TPSA 146.9	43.7	0.49	3.0931	-1.3074	0	24.08	313.4	0.40	146.9	2.609	0.53	0.40	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 24.1
T09 T09	82	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC428 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 20.9, geometry warning, and strain ΔE = 20.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 353.4 · logP 0.97 · TPSA 134.1	46.3	0.44	2.3119	-0.9833	1	20.86	353.4	0.97	134.1	3.569	0.63	0.63	0.52	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 20.9
T09 T09	83	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_61 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 499.3 · logP 6.52 · TPSA 19.9	41.4	0.56	0.6550	-0.8452	0	18.36	499.3	6.52	19.9	4.753	0.17	0.58	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes
T09 T09	84	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_173 38% of hydrophobic surface appears solvent-exposed (9/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 4 protein contact clashes, geometry warning, and strain ΔE = 19.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 423.5 · logP 1.39 · TPSA 63.9	37.0	0.51	1.2695	-0.8546	9	19.34	423.5	1.39	63.9	3.928	0.73	0.42	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes
T09 T09	85	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_215 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 20.8, geometry warning, and strain ΔE = 20.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 3.12 · TPSA 70.9	39.6	0.64	1.0580	-1.1962	9	20.77	313.4	3.12	70.9	2.535	0.62	0.37	0.77	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 20.8
T09 T09	86	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_281 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 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 419.7 · logP 1.89 · TPSA 20.9	43.5	0.48	1.4622	-0.8338	2	25.68	419.7	1.89	20.9	5.835	0.73	0.50	0.63	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 25.7
T09 T09	87	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_49 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. 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 346.4 · logP 3.58 · TPSA 58.1	36.7	0.44	2.4316	-0.9729	7	9.17	346.4	3.58	58.1	2.865	0.62	0.30	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T09 T09	88	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_39 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, 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 503.2 · logP 6.08 · TPSA 60.7	39.0	0.53	1.6720	-1.0060	3	7.81	503.2	6.08	60.7	2.615	0.07	0.63	0.30	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T09 T09	89	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_301 Hydrophobic burial looks adequate: 29% exposed (8/28 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.6 · logP 3.60 · TPSA 42.5	36.5	0.57	1.1079	-0.9217	8	15.51	412.6	3.60	42.5	4.885	0.55	0.58	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 14 clashes; 3 protein contact clashes
T09 T09	90	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_45 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.4 · logP 1.73 · TPSA 116.1	52.9	0.52	1.9865	-1.0912	2	14.14	323.4	1.73	116.1	1.980	0.70	0.77	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T09 T09	91	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z226978722 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 34.3, geometry warning, and strain ΔE = 34.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 2.95 · TPSA 61.6	48.8	0.53	1.6763	-1.0151	0	34.32	347.4	2.95	61.6	3.412	0.62	0.60	0.37	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 34.3
T09 T09	92	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-46 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 32.1, geometry warning, and strain ΔE = 32.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 379.5 · logP 0.53 · TPSA 91.7	49.1	0.52	1.5404	-0.9540	1	32.08	379.5	0.53	91.7	3.361	0.73	0.59	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 32.1
T09 T09	93	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19650505 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash, geometry warning, and strain ΔE = 19.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 3.02 · TPSA 76.2	48.9	0.56	1.6961	-1.1206	1	19.53	327.4	3.02	76.2	2.042	0.58	0.45	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash
T09 T09	94	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27305363 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; 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 387.4 · logP 2.92 · TPSA 92.7	48.1	0.57	1.7488	-1.0586	2	27.09	387.4	2.92	92.7	2.740	0.58	0.57	0.53	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 27.1
T09 T09	95	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z165051308 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; 1 protein clash; moderate strain Δ 21.7, geometry warning, and strain ΔE = 21.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 3.40 · TPSA 61.4	48.5	0.46	1.8721	-0.9695	1	21.67	347.4	3.40	61.4	2.221	0.65	0.65	0.66	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 21.7
T09 T09	96	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19316134 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 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 458.6 · logP 2.69 · TPSA 101.5	49.5	0.62	1.0100	-1.0085	2	25.74	458.6	2.69	101.5	2.271	0.55	0.57	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 25.7
T09 T09	97	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z89541367 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 3 protein contact 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 361.4 · logP 3.22 · TPSA 74.8	47.7	0.58	1.0538	-1.0141	3	21.09	361.4	3.22	74.8	2.697	0.62	0.55	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 21.1
T09 T09	98	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56833821 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 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 354.5 · logP 3.13 · TPSA 105.3	46.8	0.54	1.9005	-1.0487	1	28.24	354.5	3.13	105.3	2.648	0.62	0.37	0.57	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 28.2
T09 T09	99	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56779224 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 28.7, geometry warning, and strain ΔE = 28.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.2 · logP 4.56 · TPSA 49.3	46.8	0.56	1.6742	-1.2088	1	28.73	342.2	4.56	49.3	1.756	0.62	0.34	0.72	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 28.7
T09 T09	100	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z237576524 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 26.0, geometry warning, and strain ΔE = 26.0 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	46.3	0.51	2.4489	-1.1876	0	26.04	325.4	3.64	49.2	2.771	0.62	0.33	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 26.0
T09 T09	101	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1521553711 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes; 1 cofactor-context clash and geometry warning. 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	46.3	0.39	3.9763	-1.3018	0	15.44	306.8	1.71	77.3	3.937	0.70	0.53	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes; 1 cofactor-context clash
T09 T09	102	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_42 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 1.83 · TPSA 100.3	51.7	0.52	2.4123	-1.2250	2	17.01	296.4	1.83	100.3	2.873	0.70	0.78	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T09 T09	103	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30879401 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; 18 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 409.5 · logP 4.57 · TPSA 56.7	46.7	0.44	1.8766	-0.8212	1	12.13	409.5	4.57	56.7	1.990	0.43	0.70	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 5 protein contact clashes
T09 T09	104	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_187 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; 7 protein contact clashes; moderate strain Δ 27.0, geometry warning, and strain ΔE = 27.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.8 · logP 2.71 · TPSA 92.8	46.3	0.59	1.1269	-1.0784	2	27.01	343.8	2.71	92.8	2.364	0.58	0.41	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 27.0
T09 T09	105	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56920485 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; 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 348.4 · logP 1.17 · TPSA 92.0	48.4	0.55	1.9772	-1.1770	1	33.42	348.4	1.17	92.0	3.762	0.70	0.56	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; high strain Δ 33.4
T09 T09	106	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49907521 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 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 3.81 · TPSA 62.5	45.7	0.47	2.5215	-1.0966	1	21.15	325.4	3.81	62.5	2.497	0.62	0.39	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 21.1
T09 T09	107	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_54 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 20.5, geometry warning, and strain ΔE = 20.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 510.8 · logP 3.68 · TPSA 70.7	44.5	0.58	1.3147	-1.0423	3	20.50	510.8	3.68	70.7	4.007	0.47	0.63	0.35	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 20.5
T09 T09	108	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57061994 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.0, geometry warning, and strain ΔE = 22.0 kcal/mol. 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	44.7	0.61	1.6698	-1.2994	4	21.96	292.4	1.75	70.6	2.759	0.70	0.44	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.0
T09 T09	109	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56811143 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support 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 423.9 · logP 3.53 · TPSA 75.3	44.9	0.46	2.1844	-0.9634	1	17.08	423.9	3.53	75.3	2.288	0.55	0.38	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T09 T09	110	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_162 Hydrophobic burial looks adequate: 29% exposed (5/17 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 7 protein contact clashes; 1 cofactor-context clash; 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 411.2 · logP 1.60 · TPSA 126.7	43.2	0.59	0.9969	-1.0236	5	20.34	411.2	1.60	126.7	3.620	0.63	0.43	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 20.3
T09 T09	111	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z92330171 reasonable synthesis profile Details Why selected: Some docking support 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 302.4 · logP 2.65 · TPSA 80.3	43.0	0.55	2.2132	-1.2383	4	17.90	302.4	2.65	80.3	2.603	0.58	0.35	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes
T09 T09	112	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2579 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 27.6, geometry warning, and strain ΔE = 27.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.4 · logP 2.48 · TPSA 77.6	45.9	0.62	0.6568	-0.9254	4	27.65	388.4	2.48	77.6	2.555	0.58	0.45	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 27.6
T09 T09	113	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_2 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash, 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 321.3 · logP 2.85 · TPSA 87.6	47.4	0.55	1.6777	-1.1290	0	19.76	321.3	2.85	87.6	2.588	0.58	0.34	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T09 T09	114	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z223755400 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 381.4 · logP 3.86 · TPSA 85.1	44.9	0.43	2.4105	-0.9092	2	14.35	381.4	3.86	85.1	2.355	0.58	0.49	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash
T09 T09	115	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z169788636 reasonable synthesis profile Details Why selected: Some docking support 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 333.4 · logP 2.66 · TPSA 74.8	43.1	0.52	2.0440	-1.1001	4	15.77	333.4	2.66	74.8	2.634	0.62	0.36	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T09 T09	116	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0555 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; 1 protein clash; high strain Δ 32.4, geometry warning, and strain ΔE = 32.4 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	45.4	0.57	2.0214	-1.2826	0	32.39	296.3	-0.68	170.0	2.520	0.53	0.43	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.4
T09 T09	117	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_165 Hydrophobic burial looks adequate: 24% exposed (6/25 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein clash; 1 cofactor-context clash, geometry warning, and strain ΔE = 19.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.6 · logP 0.95 · TPSA 61.2	38.9	0.38	2.7733	-0.9538	6	19.08	409.6	0.95	61.2	3.819	0.73	0.57	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; 1 cofactor-context clash
T09 T09	118	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1724000893 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; 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 348.8 · logP 3.70 · TPSA 68.3	46.5	0.51	2.1030	-1.1080	0	24.70	348.8	3.70	68.3	1.930	0.62	0.27	0.78	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 24.7
T09 T09	119	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45875055 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 12 clashes; 3 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 433.6 · logP 1.84 · TPSA 71.1	41.6	0.57	0.9689	-0.9340	5	25.68	433.6	1.84	71.1	2.193	0.67	0.36	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 25.7
T09 T09	120	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY1002 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 39.7, geometry warning, and strain ΔE = 39.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.5 · logP 2.04 · TPSA 117.9	44.4	0.60	1.6371	-1.2038	2	39.75	354.5	2.04	117.9	2.958	0.58	0.35	0.54	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 39.7
T09 T09	121	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC551 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 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 352.4 · logP 0.38 · TPSA 139.9	46.2	0.57	2.5703	-1.3318	2	29.03	352.4	0.38	139.9	3.526	0.63	0.51	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 29.0
T09 T09	122	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_37 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, 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 514.2 · logP 5.66 · TPSA 61.3	41.1	0.53	1.4675	-0.9582	1	8.45	514.2	5.66	61.3	3.311	0.11	0.63	0.27	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T09 T09	123	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC490 well-buried hydrophobics Details Why selected: Some docking support 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 394.5 · logP 3.58 · TPSA 92.4	41.7	0.40	2.6772	-0.9190	1	17.38	394.5	3.58	92.4	3.774	0.58	0.38	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T09 T09	124	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_272 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein contact clash; high strain Δ 33.9, geometry warning, and strain ΔE = 33.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 434.7 · logP 0.65 · TPSA 24.2	45.6	0.59	0.8278	-0.9212	3	33.94	434.7	0.65	24.2	5.737	0.73	0.57	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein contact clash; high strain Δ 33.9
T09 T09	125	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_106 38% of hydrophobic surface appears solvent-exposed (6/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 4 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 29.9, geometry warning, and strain ΔE = 29.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.4 · logP 1.00 · TPSA 114.1	35.6	0.43	2.9568	-1.1008	6	29.86	328.4	1.00	114.1	4.041	0.73	0.26	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 29.9
T09 T09	126	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2139 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. 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 351.4 · logP 1.55 · TPSA 87.3	34.3	0.43	2.2875	-0.9727	9	17.77	351.4	1.55	87.3	2.944	0.73	0.29	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T09 T09	127	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_278 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein contact 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 433.7 · logP 2.28 · TPSA 20.9	43.7	0.54	0.8275	-0.8260	2	27.88	433.7	2.28	20.9	5.871	0.62	0.57	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 27.9
T09 T09	128	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2020_10 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 457.6 · logP 4.35 · TPSA 89.0	30.8	0.50	1.2846	-0.7888	10	14.89	457.6	4.35	89.0	2.938	0.25	0.58	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein contact clashes
T09 T09	129	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK218 50% of hydrophobic surface appears solvent-exposed (12/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. 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 423.5 · logP 3.89 · TPSA 100.6	34.7	0.52	1.8368	-0.9960	12	16.34	423.5	3.89	100.6	3.477	0.66	0.54	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T09 T09	130	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_132 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; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 414.5 · logP 2.17 · TPSA 144.7	30.8	0.23	4.1308	-0.8415	9	11.82	414.5	2.17	144.7	2.330	0.45	0.72	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes
T09 T09	131	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_273 41% of hydrophobic surface appears solvent-exposed (11/27 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 26.8, geometry warning, and strain ΔE = 26.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 405.6 · logP 1.89 · TPSA 24.3	31.0	0.46	1.7093	-0.8629	11	26.80	405.6	1.89	24.3	5.618	0.73	0.49	0.75	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 26.8
T09 T09	132	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_32 55% of hydrophobic surface appears solvent-exposed (12/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. 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 490.3 · logP 5.53 · TPSA 48.2	25.2	0.42	2.5686	-0.9613	12	9.57	490.3	5.53	48.2	3.327	0.17	0.63	0.32	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T09 T09	133	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1319 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; 1 protein clash; moderate strain Δ 24.3, geometry warning, and strain ΔE = 24.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.4 · logP 2.15 · TPSA 76.1	46.9	0.52	1.7509	-1.0108	2	24.28	337.4	2.15	76.1	2.154	0.58	0.50	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 24.3
T09 T09	134	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2019_1 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 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 430.3 · logP 2.31 · TPSA 103.2	46.1	0.49	1.9507	-0.9790	2	21.47	430.3	2.31	103.2	3.416	0.58	0.62	0.44	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 21.5
T09 T09	135	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_41 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein contact clash; moderate strain Δ 25.6, geometry warning, and strain ΔE = 25.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 463.4 · logP 2.26 · TPSA 46.0	44.2	0.56	0.5780	-0.8710	2	25.60	463.4	2.26	46.0	3.592	0.58	0.39	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein contact clash; moderate strain Δ 25.6
T09 T09	136	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_8 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; 1 protein clash; high strain Δ 38.2, geometry warning, and strain ΔE = 38.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.4 · logP 2.40 · TPSA 86.1	43.7	0.51	1.5974	-1.0971	0	38.16	305.4	2.40	86.1	3.405	0.52	0.68	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; high strain Δ 38.2
T09 T09	137	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z223039568 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; 1 protein clash; high strain Δ 31.5, geometry warning, and strain ΔE = 31.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.8 · logP 3.96 · TPSA 67.0	47.1	0.54	1.7256	-1.1187	2	31.48	347.8	3.96	67.0	1.941	0.62	0.52	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.5
T09 T09	138	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44852102 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 30.0, geometry warning, and strain ΔE = 30.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.4 · logP 2.50 · TPSA 73.6	44.2	0.55	1.7288	-1.1063	3	30.00	321.4	2.50	73.6	2.441	0.62	0.40	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 30.0
T09 T09	139	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49646854 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; 1 protein clash; 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 407.3 · logP 4.08 · TPSA 58.5	43.6	0.50	2.3365	-1.1255	1	24.38	407.3	4.08	58.5	2.443	0.46	0.41	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 24.4
T09 T09	140	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32448862 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; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 462.3 · logP 3.91 · TPSA 97.4	45.4	0.50	1.5396	-0.9081	2	15.35	462.3	3.91	97.4	1.990	0.44	0.60	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes
T09 T09	141	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_41 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 26.5, geometry warning, and strain ΔE = 26.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 1.84 · TPSA 109.6	50.9	0.51	2.2358	-1.1013	2	26.50	326.4	1.84	109.6	2.866	0.70	0.80	0.66	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 26.5
T09 T09	142	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0538 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 78.7, geometry warning, and strain ΔE = 78.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.4 · logP -0.22 · TPSA 222.9	45.2	0.52	1.8111	-0.9768	1	78.70	383.4	-0.22	222.9	3.318	0.56	0.83	0.22	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 78.7
T09 T09	143	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19455379 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support 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 344.4 · logP 1.88 · TPSA 124.3	44.2	0.45	2.9519	-1.1644	3	14.27	344.4	1.88	124.3	2.724	0.70	0.38	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes
T09 T09	144	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_302 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.6 · logP 3.81 · TPSA 32.7	43.8	0.47	1.9096	-0.9227	1	18.10	398.6	3.81	32.7	4.942	0.62	0.48	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T09 T09	145	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_113 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; 2 protein 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 407.3 · logP 2.19 · TPSA 126.0	43.2	0.38	3.0363	-1.0271	0	24.73	407.3	2.19	126.0	2.646	0.55	0.47	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 24.7
T09 T09	146	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56175908 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 20.9, geometry warning, and strain ΔE = 20.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.8 · logP 4.51 · TPSA 72.4	41.8	0.46	2.3614	-1.0183	1	20.86	366.8	4.51	72.4	3.704	0.43	0.49	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 20.9
T09 T09	147	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45323237 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 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 406.6 · logP 3.69 · TPSA 59.5	43.9	0.44	2.2137	-0.9369	2	18.61	406.6	3.69	59.5	2.257	0.62	0.37	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T09 T09	148	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z47741866 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 32.4, geometry warning, and strain ΔE = 32.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.4 · logP 2.83 · TPSA 82.6	44.4	0.59	0.9754	-1.0284	2	32.44	369.4	2.83	82.6	2.600	0.52	0.54	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 32.4
T09 T09	149	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z365029602 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 20.1, geometry warning, and strain ΔE = 20.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.4 · logP 3.00 · TPSA 60.5	41.6	0.57	1.0562	-1.0268	5	20.06	338.4	3.00	60.5	2.452	0.62	0.30	0.65	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 20.1
T09 T09	150	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_102 Hydrophobic burial looks adequate: 18% exposed (4/22 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 4 protein contact 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 478.0 · logP 4.40 · TPSA 72.3	39.7	0.57	0.6777	-0.8401	4	24.15	478.0	4.40	72.3	3.340	0.25	0.62	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 24.2
T09 T09	151	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2313 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein contact 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 351.4 · logP 4.03 · TPSA 63.2	44.3	0.57	1.0322	-1.0204	2	19.56	351.4	4.03	63.2	1.626	0.43	0.38	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes
T09 T09	152	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56911531 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 23.0, geometry warning, and strain ΔE = 23.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 2.81 · TPSA 90.3	43.1	0.54	2.5188	-1.2362	5	23.00	347.4	2.81	90.3	2.994	0.58	0.51	0.50	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 23.0
T09 T09	153	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31216321 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 22.7, geometry warning, and strain ΔE = 22.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.9 · logP 5.02 · TPSA 50.7	41.0	0.51	1.8841	-1.0912	1	22.72	352.9	5.02	50.7	2.200	0.32	0.40	0.56	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 22.7
T09 T09	154	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16078173 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; 1 cofactor-context clash; high strain Δ 31.1, geometry warning, and strain ΔE = 31.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 3.50 · TPSA 84.1	44.4	0.38	3.1700	-1.0367	0	31.08	355.4	3.50	84.1	1.999	0.58	0.51	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 31.1
T09 T09	155	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK47 44% of hydrophobic surface appears solvent-exposed (7/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 3 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.5 · logP 3.19 · TPSA 84.1	41.3	0.51	2.4491	-1.1749	7	16.12	366.5	3.19	84.1	3.324	0.70	0.49	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes
T09 T09	156	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z33448659 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 contact clashes; 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 479.4 · logP 5.67 · TPSA 75.3	40.8	0.52	1.0367	-0.8277	1	25.14	479.4	5.67	75.3	2.170	0.17	0.54	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 25.1
T09 T09	157	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_17 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; 1 protein clash; high strain Δ 50.8, geometry warning, and strain ΔE = 50.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 1.13 · TPSA 123.8	40.8	0.36	2.8764	-0.9224	0	50.82	400.5	1.13	123.8	3.166	0.63	0.46	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; high strain Δ 50.8
T09 T09	158	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57705339 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; 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 347.8 · logP 4.30 · TPSA 55.4	45.2	0.50	2.2532	-1.1220	1	23.67	347.8	4.30	55.4	1.770	0.62	0.27	0.77	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 23.7
T09 T09	159	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45635483 reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 8 protein contact clashes; 2 cofactor-context clashes; high strain Δ 33.5, geometry warning, and strain ΔE = 33.5 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	42.8	0.55	1.5522	-1.0904	4	33.46	368.5	2.43	106.3	1.935	0.62	0.36	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; 2 cofactor-context clashes; high strain Δ 33.5
T09 T09	160	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45534812 reasonable synthesis profile Details Why selected: Some docking support 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 393.0 · logP 4.15 · TPSA 40.6	39.7	0.47	2.0947	-0.9805	4	15.35	393.0	4.15	40.6	1.910	0.46	0.33	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T09 T09	161	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56891526 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; high strain Δ 36.4, geometry warning, and strain ΔE = 36.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP -0.53 · TPSA 92.0	43.3	0.53	2.5479	-1.3466	2	36.44	280.3	-0.53	92.0	3.788	0.70	0.38	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; high strain Δ 36.4
T09 T09	162	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC426 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 31.9, geometry warning, and strain ΔE = 31.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 0.38 · TPSA 139.9	44.1	0.41	3.0539	-1.0857	1	31.89	352.4	0.38	139.9	3.600	0.63	0.63	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; high strain Δ 31.9
T09 T09	163	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_440 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, 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 440.5 · logP 5.64 · TPSA 75.7	37.2	0.36	2.6603	-0.7933	3	13.67	440.5	5.64	75.7	2.942	0.28	0.63	0.34	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T09 T09	164	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_38 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. 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 412.5 · logP 3.02 · TPSA 77.6	34.6	0.40	2.4405	-0.8363	8	14.32	412.5	3.02	77.6	3.038	0.58	0.43	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T09 T09	165	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_441 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; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 557.3 · logP 5.72 · TPSA 76.9	37.2	0.40	2.6480	-0.8891	1	15.53	557.3	5.72	76.9	3.482	0.11	0.66	0.27	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T09 T09	166	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_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; 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 527.2 · logP 6.33 · TPSA 73.8	38.2	0.50	1.6542	-0.9186	3	10.02	527.2	6.33	73.8	2.632	0.07	0.66	0.25	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T09 T09	167	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_303 Hydrophobic burial looks adequate: 30% exposed (8/27 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. 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 398.6 · logP 3.42 · TPSA 29.4	35.9	0.49	1.6664	-0.8809	8	16.46	398.6	3.42	29.4	4.902	0.62	0.47	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T09 T09	168	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z286182030 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; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 28.0, geometry warning, and strain ΔE = 28.0 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	46.5	0.46	3.2653	-1.2837	1	28.01	439.7	2.69	106.3	2.129	0.62	0.53	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 28.0
T09 T09	169	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55505580 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 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 370.8 · logP 3.50 · TPSA 81.4	44.6	0.50	1.7171	-0.9919	3	21.02	370.8	3.50	81.4	2.345	0.70	0.36	0.69	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 21.0
T09 T09	170	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0875 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; moderate strain Δ 24.1, geometry warning, and strain ΔE = 24.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.4 · logP 3.10 · TPSA 89.3	44.9	0.43	3.3913	-1.1693	1	24.07	366.4	3.10	89.3	1.898	0.58	0.43	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 24.1
T09 T09	171	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z87656593 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; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 421.5 · logP 2.13 · TPSA 109.6	43.9	0.36	2.9311	-0.9268	2	16.89	421.5	2.13	109.6	2.563	0.58	0.64	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash
T09 T09	172	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z132930248 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 30.8, geometry warning, and strain ΔE = 30.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 362.5 · logP 3.12 · TPSA 66.5	44.4	0.50	2.0184	-1.0768	2	30.83	362.5	3.12	66.5	2.176	0.65	0.35	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; high strain Δ 30.8
T09 T09	173	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_131 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; 2 protein clashes; high strain Δ 50.0, geometry warning, and strain ΔE = 50.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.5 · logP 1.27 · TPSA 128.4	43.6	0.35	3.7677	-1.0077	2	50.04	393.5	1.27	128.4	3.267	0.66	0.83	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; high strain Δ 50.0
T09 T09	174	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32749009 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; 3 protein contact clashes; high strain Δ 35.3, geometry warning, and strain ΔE = 35.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 441.5 · logP 2.40 · TPSA 83.9	45.2	0.47	1.4451	-0.8259	1	35.29	441.5	2.40	83.9	2.778	0.58	0.59	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 35.3
T09 T09	175	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_34 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 386.5 · logP 3.49 · TPSA 79.8	42.4	0.41	2.2529	-0.8814	3	16.33	386.5	3.49	79.8	3.268	0.58	0.60	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T09 T09	176	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_132 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 3 protein contact clashes; high strain Δ 30.5, geometry warning, and strain ΔE = 30.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 475.6 · logP 2.21 · TPSA 94.7	43.8	0.52	1.6150	-0.9255	2	30.48	475.6	2.21	94.7	3.050	0.58	0.44	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 3 protein contact clashes; high strain Δ 30.5
T09 T09	177	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30492838 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 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 422.9 · logP 3.49 · TPSA 75.7	43.9	0.38	2.8698	-0.9168	2	20.43	422.9	3.49	75.7	2.516	0.58	0.60	0.77	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 20.4
T09 T09	178	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_36 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 29.6, geometry warning, and strain ΔE = 29.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.5 · logP 2.08 · TPSA 108.1	40.9	0.44	3.0202	-1.0648	2	29.57	350.5	2.08	108.1	3.997	0.58	0.39	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 29.6
T09 T09	179	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_18 Hydrophobic burial looks adequate: 22% exposed (4/18 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 36.1, geometry warning, and strain ΔE = 36.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 452.8 · logP 1.61 · TPSA 55.1	40.2	0.53	1.5439	-0.9579	4	36.13	452.8	1.61	55.1	4.158	0.58	0.42	0.57	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 36.1
T09 T09	180	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_236 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 29.9, geometry warning, and strain ΔE = 29.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 406.3 · logP 4.87 · TPSA 69.7	39.5	0.48	1.7680	-1.0183	1	29.86	406.3	4.87	69.7	3.103	0.43	0.36	0.71	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 29.9
T09 T09	181	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25626530 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 70.0, geometry warning, and strain ΔE = 70.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 359.7 · logP 3.10 · TPSA 104.4	40.7	0.56	1.1839	-1.0115	2	70.01	359.7	3.10	104.4	2.425	0.58	0.35	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 70.0
T09 T09	182	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_445 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 62.6, geometry warning, and strain ΔE = 62.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.3 · logP 3.20 · TPSA 69.7	42.0	0.54	0.9729	-0.8814	2	62.63	428.3	3.20	69.7	3.282	0.62	0.50	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 62.6
T09 T09	183	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26394837 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 24.3, geometry warning, and strain ΔE = 24.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.4 · logP 2.08 · TPSA 94.3	41.6	0.44	2.5281	-0.9977	2	24.26	368.4	2.08	94.3	2.736	0.62	0.30	0.71	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 24.3
T09 T09	184	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_67 Hydrophobic burial looks adequate: 22% exposed (6/27 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 contact clashes; high strain Δ 48.6, geometry warning, and strain ΔE = 48.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 472.6 · logP 1.61 · TPSA 69.9	38.4	0.50	1.4856	-0.7924	6	48.61	472.6	1.61	69.9	3.272	0.66	0.46	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 2 protein contact clashes; high strain Δ 48.6
T09 T09	185	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_128 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 20.5, geometry warning, and strain ΔE = 20.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 464.6 · logP 3.16 · TPSA 110.1	37.7	0.52	0.9536	-0.7921	8	20.49	464.6	3.16	110.1	2.421	0.44	0.63	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 20.5
T09 T09	186	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18551701 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; 4 protein contact clashes; moderate strain Δ 26.8, geometry warning, and strain ΔE = 26.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 498.1 · logP 4.09 · TPSA 88.6	40.0	0.54	1.0838	-0.8602	3	26.77	498.1	4.09	88.6	2.776	0.25	0.60	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 26.8
T09 T09	187	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56821488 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; moderate strain Δ 25.9, geometry warning, and strain ΔE = 25.9 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	39.7	0.47	1.9080	-0.9363	1	25.91	447.0	5.33	75.3	2.123	0.28	0.45	0.56	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 25.9
T09 T09	188	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_22 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 9 protein contact clashes; moderate strain Δ 22.1, geometry warning, and strain ΔE = 22.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.5 · logP 1.60 · TPSA 126.5	38.9	0.44	2.1907	-0.9049	8	22.11	418.5	1.60	126.5	3.557	0.63	0.73	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 9 protein contact clashes; moderate strain Δ 22.1
T09 T09	189	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19657014 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 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 360.8 · logP 2.83 · TPSA 85.6	37.3	0.32	3.9199	-1.0565	3	19.78	360.8	2.83	85.6	2.562	0.58	0.29	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T09 T09	190	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45614063 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 22.1, geometry warning, and strain ΔE = 22.1 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	42.6	0.39	3.1869	-1.0591	2	22.07	368.5	2.43	106.3	1.876	0.62	0.38	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 22.1
T09 T09	191	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_304 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 28.3, geometry warning, and strain ΔE = 28.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.6 · logP 3.42 · TPSA 29.4	41.7	0.47	1.8196	-0.8788	2	28.27	398.6	3.42	29.4	4.896	0.62	0.47	0.69	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 28.3
T09 T09	192	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_205 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 11 protein contact clashes; high strain Δ 31.9, geometry warning, and strain ΔE = 31.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 430.4 · logP 4.92 · TPSA 37.0	37.7	0.34	2.9209	-0.8953	0	31.89	430.4	4.92	37.0	5.399	0.46	0.57	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 11 protein contact clashes; high strain Δ 31.9
T09 T09	193	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_285 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 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 418.6 · logP 3.31 · TPSA 19.7	40.8	0.46	1.8021	-0.8552	3	24.89	418.6	3.31	19.7	5.180	0.62	0.50	0.75	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 24.9
T09 T09	194	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC552 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; high strain Δ 46.4, geometry warning, and strain ΔE = 46.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.4 · logP 1.06 · TPSA 123.1	42.5	0.46	2.0172	-1.0621	2	46.42	367.4	1.06	123.1	3.450	0.66	0.63	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; high strain Δ 46.4
T09 T09	195	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z184977544 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 27.0, geometry warning, and strain ΔE = 27.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 339.4 · logP 1.73 · TPSA 104.2	48.9	0.48	2.3615	-1.0529	3	26.99	339.4	1.73	104.2	2.099	0.70	0.75	0.63	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 27.0
T09 T09	196	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_138 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; moderate strain Δ 24.3, geometry warning, and strain ΔE = 24.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.4 · logP 3.52 · TPSA 112.7	44.1	0.34	3.0999	-0.8819	1	24.27	416.4	3.52	112.7	2.575	0.55	0.71	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 24.3
T09 T09	197	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56958950 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; 6 protein contact clashes; high strain Δ 40.7, geometry warning, and strain ΔE = 40.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 543.6 · logP 2.44 · TPSA 113.1	43.0	0.50	1.3182	-0.7755	2	40.74	543.6	2.44	113.1	3.102	0.52	0.75	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 40.7
T09 T09	198	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18509545 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; 6 protein contact clashes; moderate strain Δ 26.9, geometry warning, and strain ΔE = 26.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 2.78 · TPSA 84.9	42.5	0.49	1.4224	-0.8718	3	26.94	410.5	2.78	84.9	2.948	0.55	0.52	0.72	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 26.9
T09 T09	199	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49580011 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.7, geometry warning, and strain ΔE = 30.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.1 · logP 3.99 · TPSA 70.9	41.5	0.45	3.1336	-1.1831	2	30.65	418.1	3.99	70.9	2.133	0.54	0.38	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.7
T09 T09	200	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18477782 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 1 protein clash; high strain Δ 37.1, geometry warning, and strain ΔE = 37.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 486.5 · logP 3.30 · TPSA 115.1	42.5	0.43	3.0483	-0.9923	1	37.10	486.5	3.30	115.1	2.290	0.44	0.60	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 1 protein clash; high strain Δ 37.1

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.