Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

T. brucei R5P · T12

T. brucei PDB 6FXS

Protein: Ribose-5-phosphate isomerase B

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

Kept context: A:CSD72

Targets

each capped at 50 ligands

Best-pose candidates

582

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 5 · Dropped 5

Stayed 195 of 200 legacy picks

T12

Native Front 1: 26

200 / 582 shortlisted

Best: OHD_Leishmania_224 · score 60.7

Pareto layers observed: 10

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

Diversity: novelty 0.45 · close analogs 0

New vs legacy: added 5 · dropped 5 · stayed 195/200

Added: Z30900005, Z18798950, Z19154441 · Dropped: MK213, TC394, TC379

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
T12 T12	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_224 strong docking, well-buried hydrophobics Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 1 clash; 1 protein clash; high strain Δ 94.0 and strain ΔE = 94.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 236.1 · logP -2.38 · TPSA 162.9	60.7	0.88	1.1440	-2.3124	1	94.01	236.1	-2.38	162.9	4.196	0.60	0.59	0.30	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 1 protein clash; high strain Δ 94.0
T12 T12	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25107081 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 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 292.3 · logP 2.64 · TPSA 76.2	58.3	0.65	2.0367	-1.5823	1	10.25	292.3	2.64	76.2	2.548	0.70	0.77	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T12 T12	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49545335 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.3 · logP 2.18 · TPSA 83.3	58.1	0.57	1.9190	-1.2191	0	17.62	295.3	2.18	83.3	2.516	0.73	0.84	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T12 T12	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC275 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.3 · logP 2.74 · TPSA 71.2	57.0	0.58	1.7994	-1.2593	2	12.48	299.3	2.74	71.2	2.156	0.73	0.84	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T12 T12	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_486 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, 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 239.3 · logP 2.01 · TPSA 66.5	56.2	0.68	1.5551	-1.5757	2	19.63	239.3	2.01	66.5	2.636	0.73	0.62	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T12 T12	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49718975 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; 2 protein clashes and geometry warning. 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	57.1	0.54	3.2059	-1.5518	1	12.51	264.7	1.99	90.6	2.445	0.73	0.82	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T12 T12	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56851176 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 382.5 · logP 2.28 · TPSA 80.2	54.9	0.69	0.4389	-1.1130	3	15.80	382.5	2.28	80.2	2.404	0.62	0.65	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes
T12 T12	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25403962 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 11 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.4 · logP 4.45 · TPSA 61.6	55.3	0.68	1.4795	-1.3339	7	6.31	324.4	4.45	61.6	2.028	0.62	0.85	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 11 protein contact clashes
T12 T12	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31082970 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, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 285.4 · logP 2.89 · TPSA 56.0	54.6	0.58	2.0931	-1.4175	0	18.19	285.4	2.89	56.0	2.586	0.73	0.60	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T12 T12	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_12 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein 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 250.3 · logP -0.28 · TPSA 117.3	53.9	0.65	1.9613	-1.5967	0	25.61	250.3	-0.28	117.3	4.068	0.70	0.59	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 25.6
T12 T12	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57108748 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.2 · logP 2.87 · TPSA 70.7	54.9	0.54	2.6690	-1.4295	0	10.26	254.2	2.87	70.7	2.062	0.73	0.58	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T12 T12	12	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31243438 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; 2 protein 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 304.4 · logP 2.16 · TPSA 69.4	53.2	0.58	2.4961	-1.5215	1	18.58	304.4	2.16	69.4	2.709	0.73	0.56	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes
T12 T12	13	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1053 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 22.3, geometry warning, and strain ΔE = 22.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.7 · logP -1.07 · TPSA 113.0	53.4	0.50	3.5462	-1.4523	0	22.32	286.7	-1.07	113.0	3.901	0.73	0.70	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 22.3
T12 T12	14	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_19 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 288.3 · logP 2.66 · TPSA 93.4	53.0	0.44	3.6195	-1.2582	0	10.17	288.3	2.66	93.4	2.312	0.70	0.70	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T12 T12	15	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_102 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.4 · logP 1.57 · TPSA 50.9	52.5	0.60	1.2887	-1.1661	2	14.95	310.4	1.57	50.9	4.366	0.73	0.64	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T12 T12	16	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45290023 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 8 protein contact clashes; moderate strain Δ 23.7, geometry warning, and strain ΔE = 23.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 359.5 · logP 3.03 · TPSA 74.1	54.3	0.70	0.7977	-1.2570	5	23.68	359.5	3.03	74.1	2.196	0.65	0.73	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; moderate strain Δ 23.7
T12 T12	17	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_88 native-like contacts, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 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 331.4 · logP 3.59 · TPSA 49.2	51.6	0.53	2.7170	-1.2752	7	13.82	331.4	3.59	49.2	2.548	0.76	0.85	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T12 T12	18	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1508915075 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; high strain Δ 31.4, geometry warning, and strain ΔE = 31.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 212.2 · logP -0.27 · TPSA 105.4	52.1	0.72	0.9938	-1.7963	3	31.39	212.2	-0.27	105.4	3.489	0.70	0.64	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; high strain Δ 31.4
T12 T12	19	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z21485324 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 294.3 · logP 3.30 · TPSA 75.6	52.4	0.58	2.0119	-1.2764	5	3.61	294.3	3.30	75.6	2.240	0.70	0.65	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T12 T12	20	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_901 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 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 321.4 · logP 0.52 · TPSA 87.3	50.7	0.69	0.9928	-1.3321	6	22.71	321.4	0.52	87.3	2.540	0.67	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; moderate strain Δ 22.7
T12 T12	21	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z51712868 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; 7 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 345.4 · logP 3.88 · TPSA 81.2	50.2	0.60	1.4850	-1.0567	4	13.63	345.4	3.88	81.2	2.525	0.58	0.57	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes
T12 T12	22	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_124 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 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 268.2 · logP -1.79 · TPSA 144.6	51.8	0.68	1.8406	-1.6363	1	24.06	268.2	-1.79	144.6	4.334	0.60	0.57	0.43	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 24.1
T12 T12	23	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_93 well-buried hydrophobics, clean safety 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 288.3 · logP -0.67 · TPSA 63.4	49.5	0.49	3.3907	-1.3599	2	13.57	288.3	-0.67	63.4	5.289	0.76	0.63	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T12 T12	24	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_103 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 276.3 · logP 1.82 · TPSA 90.3	48.0	0.68	0.9555	-1.3367	4	12.28	276.3	1.82	90.3	4.294	0.45	0.76	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash
T12 T12	25	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28180197 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes; very favorable intra outlier and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.5 · logP 3.95 · TPSA 79.6	47.3	0.53	3.2480	-1.1633	9	17.72	360.5	3.95	79.6	2.436	0.58	0.74	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; very favorable intra outlier
T12 T12	26	1 Front 1 (non-dominated)	Binding Medium Geometry Suspicious Data Complete Action Inspect	6FXS well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: Native reference ligand. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 258.1 · logP -2.39 · TPSA 164.1	40.8	0.00	-	-	3	-	258.1	-2.39	164.1	4.789	0.32	1.00	0.29	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Native reference ligand
T12 T12	27	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z104497306 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; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 265.3 · logP 0.45 · TPSA 124.0	56.9	0.54	2.7704	-1.5172	0	17.20	265.3	0.45	124.0	2.092	0.70	0.87	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T12 T12	28	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56802793 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes; moderate strain Δ 25.5, geometry warning, and strain ΔE = 25.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 294.4 · logP 3.38 · TPSA 46.5	56.6	0.62	1.9622	-1.5157	2	25.47	294.4	3.38	46.5	2.495	0.73	0.82	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; moderate strain Δ 25.5
T12 T12	29	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45537946 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; 2 protein 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 344.4 · logP 0.95 · TPSA 106.3	57.0	0.54	2.8054	-1.3618	0	22.69	344.4	0.95	106.3	1.784	0.73	0.82	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 22.7
T12 T12	30	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z184977544 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; 8 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 339.4 · logP 1.73 · TPSA 104.2	54.3	0.59	1.3842	-1.1056	3	18.43	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; 11 clashes; 8 protein contact clashes
T12 T12	31	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56789391 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 28.4, geometry warning, and strain ΔE = 28.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.3 · logP 2.88 · TPSA 102.2	54.1	0.62	1.6773	-1.2819	1	28.42	328.3	2.88	102.2	3.207	0.58	0.84	0.30	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 28.4
T12 T12	32	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_58 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash, 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 390.2 · logP 2.45 · TPSA 47.6	53.9	0.63	1.4924	-1.3406	2	19.21	390.2	2.45	47.6	3.048	0.65	0.71	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T12 T12	33	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25044792 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 3.20 · TPSA 56.8	54.2	0.59	1.7530	-1.1961	3	16.33	331.4	3.20	56.8	1.890	0.65	0.75	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T12 T12	34	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z966775152 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.5 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	53.9	0.51	3.0159	-1.4425	0	19.47	254.2	2.41	86.5	2.109	0.70	0.68	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T12 T12	35	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30932461 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 358.4 · logP 1.37 · TPSA 119.5	54.1	0.48	3.0342	-1.1573	2	15.13	358.4	1.37	119.5	1.955	0.70	0.84	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T12 T12	36	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56914835 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 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 326.4 · logP 2.18 · TPSA 71.0	55.1	0.63	1.7917	-1.3786	3	24.07	326.4	2.18	71.0	2.411	0.65	0.81	0.85	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 24.1
T12 T12	37	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27167190 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, 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 298.4 · logP 3.73 · TPSA 74.2	51.1	0.54	2.6097	-1.3388	4	9.24	298.4	3.73	74.2	2.692	0.73	0.60	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes
T12 T12	38	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1824566179 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP 3.10 · TPSA 70.7	54.7	0.54	2.6295	-1.3568	1	16.30	282.3	3.10	70.7	2.159	0.73	0.71	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T12 T12	39	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49719002 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 29.8, geometry warning, and strain ΔE = 29.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.7 · logP 1.69 · TPSA 110.9	56.6	0.55	3.3646	-1.6691	0	29.79	280.7	1.69	110.9	2.708	0.70	0.94	0.39	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 29.8
T12 T12	40	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19315281 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 = 19.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 3.29 · TPSA 78.7	50.5	0.48	3.2147	-1.2772	2	19.03	326.4	3.29	78.7	2.276	0.58	0.75	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T12 T12	41	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2940609369 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; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.3 · logP 2.23 · TPSA 72.7	50.0	0.44	3.9775	-1.4239	1	8.52	271.3	2.23	72.7	2.818	0.73	0.54	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T12 T12	42	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK29 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.4 · logP 4.31 · TPSA 69.9	50.5	0.49	2.7621	-1.1938	4	19.63	342.4	4.31	69.9	2.737	0.76	0.74	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T12 T12	43	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Schistosoma_112 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.3 · logP 3.17 · TPSA 70.6	48.8	0.62	1.3731	-1.1806	7	12.49	412.3	3.17	70.6	2.053	0.59	0.76	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash
T12 T12	44	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27682747 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 1.58 · TPSA 89.3	50.3	0.50	3.1528	-1.4408	2	16.27	296.4	1.58	89.3	1.830	0.73	0.44	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes
T12 T12	45	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_219 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 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 401.4 · logP 2.59 · TPSA 63.3	49.9	0.59	1.3004	-0.9682	1	27.04	401.4	2.59	63.3	4.349	0.50	0.77	0.55	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
T12 T12	46	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_49 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 9 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.4 · logP 2.91 · TPSA 87.6	48.6	0.59	1.6175	-1.1182	9	10.53	317.4	2.91	87.6	2.533	0.58	0.82	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 9 protein contact clashes
T12 T12	47	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_374 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes; moderate strain Δ 22.9, geometry warning, and strain ΔE = 22.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 267.2 · logP -1.59 · TPSA 131.5	51.3	0.57	2.7601	-1.5423	0	22.93	267.2	-1.59	131.5	4.084	0.66	0.58	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; moderate strain Δ 22.9
T12 T12	48	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46095617 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein 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 286.3 · logP 2.45 · TPSA 93.3	48.4	0.54	2.3081	-1.3207	9	18.60	286.3	2.45	93.3	2.291	0.73	0.80	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T12 T12	49	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z334929348 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; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.2 · logP 2.96 · TPSA 92.4	48.9	0.45	3.9641	-1.3893	1	11.57	347.2	2.96	92.4	2.063	0.62	0.51	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T12 T12	50	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19048195 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. 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 360.5 · logP 3.59 · TPSA 80.1	48.3	0.59	2.5270	-1.2627	9	17.39	360.5	3.59	80.1	2.176	0.58	0.77	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T12 T12	51	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56775819 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.4 · logP 1.67 · TPSA 140.7	47.0	0.32	4.6058	-1.0750	0	18.25	364.4	1.67	140.7	2.474	0.60	0.69	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T12 T12	52	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC107 native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes, 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 352.5 · logP 3.81 · TPSA 47.3	45.9	0.41	3.6755	-1.0982	6	19.32	352.5	3.81	47.3	3.949	0.76	0.73	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T12 T12	53	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z21488718 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes 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	53.2	0.57	2.5193	-1.3887	6	4.15	294.3	3.30	75.6	2.188	0.70	0.82	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T12 T12	54	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_88 35% of hydrophobic surface appears solvent-exposed (6/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.3 · logP 2.61 · TPSA 83.6	45.5	0.50	2.9431	-1.2263	6	5.72	305.3	2.61	83.6	3.254	0.58	0.59	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T12 T12	55	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_47 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 13 protein contact clashes 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	48.0	0.56	2.1974	-1.1156	9	7.63	337.8	3.36	87.6	2.664	0.58	0.78	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 13 protein contact clashes
T12 T12	56	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857856 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, 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 324.4 · logP 1.30 · TPSA 89.3	50.1	0.57	2.3225	-1.3616	8	11.86	324.4	1.30	89.3	1.933	0.70	0.74	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes
T12 T12	57	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28653497 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash; very favorable intra outlier; moderate strain Δ 26.3, geometry warning, and strain ΔE = 26.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 379.9 · logP 4.88 · TPSA 54.9	46.6	0.57	2.5713	-1.1186	7	26.32	379.9	4.88	54.9	1.928	0.43	0.69	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; very favorable intra outlier; moderate strain Δ 26.3
T12 T12	58	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC270 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 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 281.3 · logP 2.60 · TPSA 71.2	51.3	0.54	2.6797	-1.4242	7	10.50	281.3	2.60	71.2	2.084	0.73	0.82	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T12 T12	59	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_902 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 26.6, geometry warning, and strain ΔE = 26.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 397.5 · logP 2.44 · TPSA 78.5	39.2	0.64	0.9398	-1.1136	13	26.63	397.5	2.44	78.5	2.329	0.55	0.60	0.60	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; moderate strain Δ 26.6
T12 T12	60	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_335 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; high strain Δ 37.5, geometry warning, and strain ΔE = 37.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.3 · logP 0.85 · TPSA 89.8	52.3	0.47	3.2373	-1.2921	0	37.52	300.3	0.85	89.8	2.174	0.73	0.75	0.80	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 37.5
T12 T12	61	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57176222 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 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 302.2 · logP 1.99 · TPSA 131.4	52.5	0.47	3.4229	-1.3667	0	24.85	302.2	1.99	131.4	2.545	0.63	0.84	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 24.9
T12 T12	62	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1546616194 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes; high strain Δ 42.3, geometry warning, and strain ΔE = 42.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 287.2 · logP -0.05 · TPSA 136.4	51.1	0.53	3.0284	-1.4140	3	42.27	287.2	-0.05	136.4	3.382	0.70	0.86	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; high strain Δ 42.3
T12 T12	63	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z68347974 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 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 389.2 · logP 3.20 · TPSA 91.6	49.6	0.54	2.1138	-1.1335	1	30.67	389.2	3.20	91.6	2.812	0.55	0.81	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein clash; high strain Δ 30.7
T12 T12	64	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45635483 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 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 368.5 · logP 2.43 · TPSA 106.3	50.7	0.52	2.5350	-1.1835	3	17.48	368.5	2.43	106.3	1.935	0.62	0.71	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T12 T12	65	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z85918290 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. 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 336.5 · logP 3.17 · TPSA 69.4	49.6	0.53	3.0587	-1.4119	7	14.49	336.5	3.17	69.4	2.419	0.73	0.71	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes
T12 T12	66	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19651549 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.3 · logP 3.21 · TPSA 83.6	50.3	0.40	4.3246	-1.4057	1	12.24	301.3	3.21	83.6	2.149	0.70	0.70	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T12 T12	67	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_184 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; 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 344.3 · logP 2.60 · TPSA 94.3	48.2	0.38	3.6902	-1.0617	0	21.97	344.3	2.60	94.3	2.780	0.58	0.77	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 22.0
T12 T12	68	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27631893 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes, geometry warning, and strain ΔE = 20.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 2.13 · TPSA 87.7	48.7	0.45	3.2329	-1.1357	2	19.99	322.4	2.13	87.7	2.581	0.58	0.73	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T12 T12	69	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56831105 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 clashes; moderate strain Δ 27.7, geometry warning, and strain ΔE = 27.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 330.8 · logP 4.40 · TPSA 59.1	48.7	0.58	2.4164	-1.3996	3	27.69	330.8	4.40	59.1	2.683	0.62	0.55	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 27.7
T12 T12	70	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45537933 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes, 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 326.4 · logP 0.81 · TPSA 106.3	54.9	0.49	3.5105	-1.4334	1	19.08	326.4	0.81	106.3	1.714	0.73	0.80	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T12 T12	71	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_82 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.4 · logP 3.33 · TPSA 64.3	48.0	0.51	2.3855	-1.1685	5	10.96	324.4	3.33	64.3	2.416	0.65	0.62	0.94	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T12 T12	72	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19656164 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 316.3 · logP 1.69 · TPSA 98.7	49.6	0.49	3.5277	-1.3512	7	10.31	316.3	1.69	98.7	2.133	0.70	0.76	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T12 T12	73	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0721 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; high strain Δ 59.2, geometry warning, and strain ΔE = 59.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.4 · logP 0.63 · TPSA 150.3	47.6	0.51	2.5840	-1.1800	1	59.16	358.4	0.63	150.3	3.062	0.60	0.72	0.46	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 59.2
T12 T12	74	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3643 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; 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 304.7 · logP -2.11 · TPSA 144.2	49.1	0.53	3.2605	-1.4680	3	27.47	304.7	-2.11	144.2	4.016	0.60	0.78	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; moderate strain Δ 27.5
T12 T12	75	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27739534 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 10 protein contact clashes; moderate strain Δ 21.0, geometry warning, and strain ΔE = 21.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.4 · logP 2.49 · TPSA 104.3	46.8	0.56	1.7463	-1.0344	6	20.97	398.4	2.49	104.3	2.723	0.58	0.66	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes; moderate strain Δ 21.0
T12 T12	76	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44851670 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.3 · logP 3.09 · TPSA 68.6	47.8	0.35	4.2438	-1.1632	1	11.94	308.3	3.09	68.6	2.254	0.62	0.71	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes
T12 T12	77	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK214 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 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 3.80 · TPSA 100.6	48.2	0.54	1.3045	-0.9062	5	17.72	409.5	3.80	100.6	3.606	0.66	0.71	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes
T12 T12	78	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_236 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 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 406.3 · logP 4.87 · TPSA 69.7	46.3	0.56	1.8216	-1.1318	4	24.12	406.3	4.87	69.7	3.103	0.43	0.74	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 24.1
T12 T12	79	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z73416904 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 25.5, geometry warning, and strain ΔE = 25.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 442.5 · logP 0.80 · TPSA 121.5	48.0	0.55	1.7307	-0.9231	7	25.53	442.5	0.80	121.5	2.271	0.63	0.72	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 25.5
T12 T12	80	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0368 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 24.6, geometry warning, and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP -0.14 · TPSA 138.2	46.0	0.41	4.2953	-1.4483	0	24.61	282.3	-0.14	138.2	2.663	0.60	0.66	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 24.6
T12 T12	81	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56811143 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 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 423.9 · logP 3.53 · TPSA 75.3	47.3	0.40	3.6708	-1.0664	1	21.03	423.9	3.53	75.3	2.288	0.55	0.67	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 21.0
T12 T12	82	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19669683 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 22.3, geometry warning, and strain ΔE = 22.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 402.2 · logP 3.29 · TPSA 94.3	45.2	0.53	2.5452	-1.1382	8	22.34	402.2	3.29	94.3	2.013	0.55	0.66	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 22.3
T12 T12	83	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_190 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 7 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 426.5 · logP 3.48 · TPSA 102.3	46.6	0.53	1.7690	-0.9456	4	18.98	426.5	3.48	102.3	2.611	0.55	0.58	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes
T12 T12	84	3 Front 3	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; 2 protein clashes; moderate strain Δ 20.6, geometry warning, and strain ΔE = 20.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 407.3 · logP 4.08 · TPSA 58.5	45.5	0.46	3.2962	-1.1481	2	20.58	407.3	4.08	58.5	2.443	0.46	0.57	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 20.6
T12 T12	85	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_142 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.5 · logP 3.67 · TPSA 77.7	45.6	0.59	1.5178	-1.0304	9	18.00	403.5	3.67	77.7	2.474	0.55	0.68	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T12 T12	86	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275025498 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 9 protein contact clashes; 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 429.9 · logP 3.57 · TPSA 98.5	48.7	0.62	1.3064	-1.0479	7	21.67	429.9	3.57	98.5	2.415	0.55	0.74	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; moderate strain Δ 21.7
T12 T12	87	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30621155 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 33.3, geometry warning, and strain ΔE = 33.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 380.4 · logP 1.43 · TPSA 99.5	44.6	0.53	1.6897	-1.0156	8	33.29	380.4	1.43	99.5	2.295	0.70	0.59	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 33.3
T12 T12	88	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_3 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 349.4 · logP 2.43 · TPSA 98.5	44.3	0.41	3.8347	-1.1456	6	15.44	349.4	2.43	98.5	2.295	0.58	0.68	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T12 T12	89	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57018794 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 351.2 · logP 4.59 · TPSA 76.2	43.7	0.42	3.6247	-1.2096	4	14.87	351.2	4.59	76.2	2.693	0.51	0.62	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T12 T12	90	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26501771 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; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 386.4 · logP 2.60 · TPSA 96.7	46.8	0.33	4.3829	-1.0360	2	11.85	386.4	2.60	96.7	2.095	0.58	0.73	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes
T12 T12	91	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27167073 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 387.5 · logP 4.52 · TPSA 72.7	43.2	0.39	3.3450	-0.9584	4	13.48	387.5	4.52	72.7	2.188	0.43	0.70	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T12 T12	92	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_110 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.4 · logP 3.82 · TPSA 110.0	43.2	0.36	4.3939	-0.9566	8	17.58	395.4	3.82	110.0	2.508	0.58	0.82	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T12 T12	93	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK215 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 20.6, geometry warning, and strain ΔE = 20.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	48.1	0.55	1.8429	-1.0459	6	20.64	409.5	3.80	100.6	3.704	0.66	0.78	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 20.6
T12 T12	94	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56853873 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; 9 protein contact clashes; moderate strain Δ 25.5, geometry warning, and strain ΔE = 25.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.5 · logP 2.68 · TPSA 80.2	48.3	0.60	1.4345	-1.0318	5	25.46	416.5	2.68	80.2	2.238	0.55	0.63	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes; moderate strain Δ 25.5
T12 T12	95	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57906434 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 372.4 · logP 2.94 · TPSA 102.4	44.7	0.36	3.8456	-1.0863	4	10.81	372.4	2.94	102.4	2.206	0.58	0.71	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T12 T12	96	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19657359 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. 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 337.4 · logP 2.34 · TPSA 63.9	44.4	0.50	3.4510	-1.3574	7	11.52	337.4	2.34	63.9	2.066	0.62	0.47	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T12 T12	97	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z653345210 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.4 · logP 2.83 · TPSA 83.6	41.6	0.39	3.8793	-1.1763	6	4.83	337.4	2.83	83.6	3.172	0.58	0.55	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T12 T12	98	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_3 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 363.4 · logP 2.73 · TPSA 106.0	44.5	0.51	3.1621	-1.1427	11	13.23	363.4	2.73	106.0	2.611	0.58	0.81	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T12 T12	99	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19081717 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.4 · logP 3.42 · TPSA 80.1	46.7	0.49	3.2574	-1.2391	8	16.61	364.4	3.42	80.1	2.207	0.58	0.81	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T12 T12	100	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_122 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; 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 386.5 · logP 3.08 · TPSA 52.5	48.8	0.46	3.3750	-1.1453	1	25.56	386.5	3.08	52.5	3.298	0.62	0.70	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 25.6
T12 T12	101	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC323 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.4 · logP 0.04 · TPSA 89.7	49.9	0.46	3.9381	-1.4654	2	21.36	292.4	0.04	89.7	2.951	0.70	0.69	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 21.4
T12 T12	102	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC364 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: 2 protein clashes; high strain Δ 54.2 and strain ΔE = 54.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 378.5 · logP 5.14 · TPSA 55.8	46.7	0.60	1.9733	-1.2419	7	54.21	378.5	5.14	55.8	3.447	0.32	0.65	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	2 protein clashes; high strain Δ 54.2
T12 T12	103	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27682971 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 24.2, geometry warning, and strain ΔE = 24.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.3 · logP 1.69 · TPSA 119.5	53.3	0.46	3.4332	-1.2817	1	24.21	344.3	1.69	119.5	1.899	0.70	0.85	0.70	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 24.2
T12 T12	104	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57009636 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 315.3 · logP 1.60 · TPSA 88.0	47.5	0.41	3.6013	-1.2648	3	17.49	315.3	1.60	88.0	2.587	0.73	0.65	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T12 T12	105	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956760 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; 2 protein clashes, geometry warning, and strain ΔE = 19.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 356.2 · logP 4.88 · TPSA 42.4	46.8	0.49	2.7681	-1.2199	3	18.96	356.2	4.88	42.4	2.265	0.54	0.58	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T12 T12	106	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16588308 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 365.4 · logP 2.13 · TPSA 91.4	47.7	0.45	3.8896	-1.2635	8	10.89	365.4	2.13	91.4	2.402	0.70	0.82	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes
T12 T12	107	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19455663 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.4 · logP 3.91 · TPSA 66.6	48.8	0.50	2.6430	-1.1351	8	14.66	360.4	3.91	66.6	2.252	0.73	0.78	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T12 T12	108	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55286499 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; moderate strain Δ 26.3, geometry warning, and strain ΔE = 26.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.4 · logP 1.99 · TPSA 110.5	48.4	0.46	3.1382	-1.2508	2	26.29	321.4	1.99	110.5	1.663	0.73	0.44	0.80	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 26.3
T12 T12	109	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30538241 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 24.5, geometry warning, and strain ΔE = 24.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 442.3 · logP 3.85 · TPSA 91.4	47.8	0.53	2.1890	-1.0607	5	24.51	442.3	3.85	91.4	2.701	0.58	0.74	0.63	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 24.5
T12 T12	110	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49558975 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; 2 protein clashes; high strain Δ 48.3, geometry warning, and strain ΔE = 48.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.4 · logP 2.25 · TPSA 120.0	46.7	0.49	3.2966	-1.2967	3	48.25	354.4	2.25	120.0	2.513	0.55	0.83	0.33	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; high strain Δ 48.3
T12 T12	111	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z68347584 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; 15 clashes; 9 protein contact clashes; high strain Δ 49.2, geometry warning, and strain ΔE = 49.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 380.4 · logP 3.19 · TPSA 87.7	45.8	0.53	2.2735	-0.9561	3	49.23	380.4	3.19	87.7	1.870	0.52	0.70	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 49.2
T12 T12	112	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0910 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; high strain Δ 34.4, geometry warning, and strain ΔE = 34.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP -0.14 · TPSA 138.2	48.2	0.45	3.9505	-1.4393	0	34.41	282.3	-0.14	138.2	2.461	0.60	0.77	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes; high strain Δ 34.4
T12 T12	113	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_16 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 55.5, geometry warning, and strain ΔE = 55.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 465.0 · logP 0.89 · TPSA 87.9	46.3	0.49	3.5057	-1.3429	4	55.50	465.0	0.89	87.9	2.839	0.66	0.74	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 55.5
T12 T12	114	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31233831 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 20.3, geometry warning, and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 362.5 · logP 2.61 · TPSA 98.0	45.8	0.35	4.6012	-1.2159	3	20.31	362.5	2.61	98.0	2.249	0.58	0.78	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 20.3
T12 T12	115	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC279 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 3.34 · TPSA 49.2	49.8	0.51	2.3305	-1.1677	7	16.86	327.4	3.34	49.2	1.991	0.73	0.81	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T12 T12	116	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK169 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.5 · logP 1.25 · TPSA 112.2	43.1	0.37	4.0671	-1.0645	7	21.41	412.5	1.25	112.2	2.800	0.66	0.75	0.51	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 21.4
T12 T12	117	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC277 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; high strain Δ 30.3, geometry warning, and strain ΔE = 30.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.3 · logP 1.73 · TPSA 108.5	47.9	0.50	2.5315	-1.2405	6	30.29	305.3	1.73	108.5	2.331	0.70	0.79	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; high strain Δ 30.3
T12 T12	118	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31229673 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 384.4 · logP 3.85 · TPSA 62.5	46.4	0.52	2.5103	-1.1146	7	19.93	384.4	3.85	62.5	2.147	0.62	0.67	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T12 T12	119	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_26 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 23.3, geometry warning, and strain ΔE = 23.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 402.5 · logP 4.20 · TPSA 68.3	42.6	0.31	4.6974	-1.0599	1	23.31	402.5	4.20	68.3	2.677	0.40	0.80	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 23.3
T12 T12	120	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27695560 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.5 · logP 2.83 · TPSA 84.9	45.2	0.32	4.5334	-0.9836	3	15.24	416.5	2.83	84.9	2.100	0.58	0.73	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T12 T12	121	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_185 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 35.7, geometry warning, and strain ΔE = 35.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.3 · logP 0.80 · TPSA 120.6	46.6	0.48	3.1646	-1.2479	6	35.74	323.3	0.80	120.6	3.454	0.70	0.80	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 35.7
T12 T12	122	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_17 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; high strain Δ 51.0, geometry warning, and strain ΔE = 51.0 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	44.6	0.33	4.1502	-1.0600	0	50.99	400.5	1.13	123.8	3.166	0.63	0.77	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; high strain Δ 51.0
T12 T12	123	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19455970 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 14 protein contact clashes; 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 419.5 · logP 3.01 · TPSA 94.8	47.3	0.59	1.7615	-1.1839	9	20.67	419.5	3.01	94.8	2.380	0.55	0.89	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 14 protein contact clashes; moderate strain Δ 20.7
T12 T12	124	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY1002 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash; 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 354.5 · logP 2.04 · TPSA 117.9	44.2	0.53	2.3529	-1.2311	8	30.75	354.5	2.04	117.9	2.958	0.58	0.75	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; high strain Δ 30.7
T12 T12	125	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_214 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 12 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 414.4 · logP 2.98 · TPSA 80.0	43.1	0.53	1.9966	-0.9647	7	15.24	414.4	2.98	80.0	3.544	0.44	0.73	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 12 protein contact clashes
T12 T12	126	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26368192 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, 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 386.2 · logP 5.48 · TPSA 61.0	42.4	0.49	2.6487	-1.1306	8	10.67	386.2	5.48	61.0	2.300	0.43	0.72	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T12 T12	127	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25045815 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 339.4 · logP 4.08 · TPSA 68.0	44.8	0.46	3.1614	-1.1674	8	8.21	339.4	4.08	68.0	2.089	0.62	0.64	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T12 T12	128	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC274 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 309.4 · logP 3.21 · TPSA 49.2	49.1	0.52	2.4122	-1.2310	8	15.72	309.4	3.21	49.2	1.915	0.73	0.81	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T12 T12	129	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49597035 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 437.9 · logP 2.22 · TPSA 108.3	43.2	0.37	3.6249	-0.9276	6	17.19	437.9	2.22	108.3	2.302	0.58	0.72	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T12 T12	130	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857987 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.8 · logP 1.89 · TPSA 89.3	46.3	0.47	3.4718	-1.3265	10	7.46	352.8	1.89	89.3	1.746	0.70	0.75	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T12 T12	131	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC46 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 1 clash; 2 protein clashes; high strain Δ 47.2 and strain ΔE = 47.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 390.5 · logP 5.45 · TPSA 55.8	43.8	0.56	2.2883	-1.1980	10	47.16	390.5	5.45	55.8	3.769	0.32	0.69	0.23	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 2 protein clashes; high strain Δ 47.2
T12 T12	132	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0624 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 22.4, geometry warning, and strain ΔE = 22.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.5 · logP 2.16 · TPSA 144.0	39.6	0.44	3.5241	-1.1369	6	22.44	395.5	2.16	144.0	2.694	0.42	0.71	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 22.4
T12 T12	133	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK151 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	40.4	0.51	2.4825	-1.0534	14	18.03	409.5	3.80	100.6	3.511	0.66	0.77	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T12 T12	134	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z283929314 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; high strain Δ 31.0, geometry warning, and strain ΔE = 31.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 359.4 · logP 3.72 · TPSA 72.7	48.8	0.43	3.5090	-1.1347	2	30.98	359.4	3.72	72.7	2.306	0.62	0.80	0.72	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 31.0
T12 T12	135	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK178 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.2, geometry warning, and strain ΔE = 23.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 384.5 · logP -0.23 · TPSA 97.4	47.6	0.46	3.6715	-1.2380	3	23.16	384.5	-0.23	97.4	3.677	0.70	0.67	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.2
T12 T12	136	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_400 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 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 287.3 · logP 0.01 · TPSA 106.7	47.5	0.38	4.1111	-1.4357	4	21.09	287.3	0.01	106.7	2.813	0.73	0.89	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 21.1
T12 T12	137	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_161 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 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 329.4 · logP 1.24 · TPSA 77.8	46.8	0.43	2.8879	-1.1411	2	36.12	329.4	1.24	77.8	3.675	0.73	0.72	0.89	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 36.1
T12 T12	138	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1148091111 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 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 327.3 · logP 2.23 · TPSA 68.5	45.9	0.36	4.2926	-1.2320	2	24.34	327.3	2.23	68.5	2.209	0.54	0.81	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 24.3
T12 T12	139	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56911531 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 36.2, geometry warning, and strain ΔE = 36.2 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	45.4	0.42	3.0456	-1.1748	1	36.24	347.4	2.81	90.3	2.994	0.58	0.71	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 36.2
T12 T12	140	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49565795 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 3.37 · TPSA 61.8	45.0	0.44	3.0833	-1.0199	8	11.58	355.4	3.37	61.8	1.897	0.62	0.70	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T12 T12	141	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27152867 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; 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 436.5 · logP 2.82 · TPSA 109.6	44.6	0.31	4.2517	-0.8741	2	26.03	436.5	2.82	109.6	2.387	0.55	0.78	0.52	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 26.0
T12 T12	142	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_46 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; high strain Δ 34.6, geometry warning, and strain ΔE = 34.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 478.4 · logP 3.61 · TPSA 72.2	42.6	0.44	2.5169	-0.8944	2	34.62	478.4	3.61	72.2	4.400	0.50	0.67	0.63	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 34.6
T12 T12	143	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0572 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 21.8, geometry warning, and strain ΔE = 21.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.4 · logP -0.59 · TPSA 153.0	43.8	0.31	4.6675	-1.1031	4	21.85	367.4	-0.59	153.0	2.354	0.56	0.82	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 21.8
T12 T12	144	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49576055 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; high strain Δ 64.5, geometry warning, and strain ΔE = 64.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.3 · logP 1.31 · TPSA 143.3	42.1	0.28	5.0186	-1.1195	1	64.48	365.3	1.31	143.3	2.709	0.63	0.78	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; high strain Δ 64.5
T12 T12	145	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_34 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 38.7, geometry warning, and strain ΔE = 38.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.3 · logP 0.51 · TPSA 136.4	45.3	0.46	3.0837	-1.2776	5	38.69	313.3	0.51	136.4	3.635	0.66	0.82	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; high strain Δ 38.7
T12 T12	146	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0555 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; 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 296.3 · logP -0.68 · TPSA 170.0	44.9	0.43	3.7829	-1.3571	0	32.10	296.3	-0.68	170.0	2.520	0.53	0.65	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 2 protein clashes; high strain Δ 32.1
T12 T12	147	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19081445 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. 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 409.5 · logP 1.78 · TPSA 104.3	45.3	0.47	2.9414	-1.0680	8	17.58	409.5	1.78	104.3	2.417	0.66	0.70	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes
T12 T12	148	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC273 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 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 362.4 · logP 2.56 · TPSA 87.5	44.9	0.49	2.2645	-1.0464	8	20.88	362.4	2.56	87.5	2.233	0.58	0.78	0.81	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 20.9
T12 T12	149	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19657714 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 336.4 · logP 3.00 · TPSA 82.5	44.0	0.34	4.4930	-1.1787	8	8.46	336.4	3.00	82.5	2.056	0.70	0.75	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T12 T12	150	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_372 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 370.4 · logP 4.25 · TPSA 66.7	40.1	0.44	3.1058	-1.0448	10	11.14	370.4	4.25	66.7	2.894	0.43	0.82	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T12 T12	151	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3008 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 5 protein clashes; high strain Δ 31.8, geometry warning, and strain ΔE = 31.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 246.2 · logP 1.10 · TPSA 112.4	39.4	0.37	5.5610	-1.6833	1	31.79	246.2	1.10	112.4	4.188	0.45	0.69	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 5 clashes; 5 protein clashes; high strain Δ 31.8
T12 T12	152	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56896726 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 27.7, geometry warning, and strain ΔE = 27.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 443.6 · logP 2.99 · TPSA 88.6	42.5	0.39	4.0824	-1.0264	6	27.66	443.6	2.99	88.6	2.176	0.55	0.69	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 27.7
T12 T12	153	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_64 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 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 419.5 · logP 1.71 · TPSA 78.5	42.4	0.45	3.8785	-1.1814	11	17.30	419.5	1.71	78.5	3.151	0.70	0.74	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T12 T12	154	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z68347375 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 17 clashes; 1 protein clash; high strain Δ 46.5, geometry warning, and strain ΔE = 46.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 384.4 · logP 3.08 · TPSA 104.2	41.7	0.52	3.2018	-1.1137	8	46.52	384.4	3.08	104.2	2.084	0.52	0.74	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 17 clashes; 1 protein clash; high strain Δ 46.5
T12 T12	155	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26191442 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; 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 373.4 · logP 1.82 · TPSA 88.5	39.6	0.39	3.2940	-1.0654	11	32.12	373.4	1.82	88.5	2.961	0.73	0.75	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; high strain Δ 32.1
T12 T12	156	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC271 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 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 297.3 · logP 2.30 · TPSA 91.4	47.6	0.48	2.8440	-1.2865	7	16.07	297.3	2.30	91.4	2.229	0.70	0.78	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T12 T12	157	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44349777 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 27.7, geometry warning, and strain ΔE = 27.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 387.4 · logP 1.90 · TPSA 131.5	42.4	0.49	2.6826	-1.1116	12	27.74	387.4	1.90	131.5	2.095	0.66	0.79	0.57	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 27.7
T12 T12	158	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC258 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes; high strain Δ 39.2 and strain ΔE = 39.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.5 · logP 2.51 · TPSA 111.9	38.4	0.29	4.6322	-0.9376	4	39.20	419.5	2.51	111.9	5.377	0.30	0.70	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, geometry warning; 11 clashes; 3 protein clashes; high strain Δ 39.2
T12 T12	159	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_286 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 23.1, geometry warning, and strain ΔE = 23.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 373.4 · logP 2.70 · TPSA 84.9	38.9	0.52	2.0066	-1.0190	13	23.11	373.4	2.70	84.9	4.617	0.62	0.77	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 23.1
T12 T12	160	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18509545 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 24.5, geometry warning, and strain ΔE = 24.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 2.78 · TPSA 84.9	40.8	0.52	2.1408	-1.0392	13	24.48	410.5	2.78	84.9	2.948	0.55	0.87	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 24.5
T12 T12	161	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19352754 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; 3 protein 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 381.4 · logP 1.83 · TPSA 100.6	44.5	0.35	5.1536	-1.2270	8	18.65	381.4	1.83	100.6	2.421	0.70	0.82	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein clashes
T12 T12	162	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z68347377 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; high strain Δ 46.8, geometry warning, and strain ΔE = 46.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 336.3 · logP 2.63 · TPSA 87.7	40.3	0.54	2.7141	-1.1463	9	46.84	336.3	2.63	87.7	1.898	0.52	0.64	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 14 clashes; 1 protein clash; high strain Δ 46.8
T12 T12	163	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18381884 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; 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 337.3 · logP 2.84 · TPSA 94.3	44.1	0.50	2.6482	-1.1034	9	26.46	337.3	2.84	94.3	1.941	0.58	0.70	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 26.5
T12 T12	164	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC373 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: 2 protein clashes; high strain Δ 63.7 and strain ΔE = 63.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 406.6 · logP 5.92 · TPSA 55.8	43.6	0.56	2.2105	-1.1874	8	63.74	406.6	5.92	55.8	3.425	0.28	0.69	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	2 protein clashes; high strain Δ 63.7
T12 T12	165	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC392 native-like contacts Details Why selected: Some docking support, native-like contact pattern, 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 428.5 · logP 4.30 · TPSA 108.8	37.8	0.48	2.7365	-1.0100	13	15.26	428.5	4.30	108.8	3.823	0.48	0.81	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T12 T12	166	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC369 native-like contacts Details Why selected: Some docking support, native-like contact pattern, 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 427.5 · logP 3.96 · TPSA 100.6	40.4	0.50	2.5015	-1.0171	13	14.94	427.5	3.96	100.6	3.829	0.66	0.72	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T12 T12	167	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_339 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; high strain Δ 43.0, geometry warning, and strain ΔE = 43.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.7 · logP -2.11 · TPSA 144.2	43.9	0.46	3.1724	-1.4002	2	43.02	304.7	-2.11	144.2	4.016	0.60	0.70	0.42	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 43.0
T12 T12	168	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56919893 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; 5 clashes; 3 protein clashes; 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 369.5 · logP 0.38 · TPSA 106.5	48.6	0.44	3.7441	-1.2764	4	32.05	369.5	0.38	106.5	2.672	0.70	0.83	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; high strain Δ 32.1
T12 T12	169	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49995281 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; moderate strain Δ 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.4 · logP 1.97 · TPSA 115.1	48.2	0.43	3.2364	-1.0867	5	25.15	364.4	1.97	115.1	2.526	0.70	0.83	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 25.2
T12 T12	170	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1541758727 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; high strain Δ 31.4, geometry warning, and strain ΔE = 31.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.4 · logP 3.04 · TPSA 118.7	45.7	0.44	3.7388	-1.2920	4	31.41	364.4	3.04	118.7	2.158	0.58	0.73	0.62	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 31.4
T12 T12	171	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z133904856 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash; high strain Δ 33.0, geometry warning, and strain ΔE = 33.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 392.9 · logP 3.44 · TPSA 66.5	45.6	0.46	2.7506	-1.0314	7	33.04	392.9	3.44	66.5	1.861	0.65	0.76	0.85	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 33.0
T12 T12	172	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56765335 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.4 · logP 3.28 · TPSA 97.5	44.6	0.44	3.4751	-1.1152	8	16.64	374.4	3.28	97.5	2.403	0.58	0.81	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T12 T12	173	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z92330171 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 4 protein clashes; moderate strain Δ 21.3, geometry warning, and strain ΔE = 21.3 kcal/mol. 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	42.7	0.38	4.6487	-1.4152	6	21.29	302.4	2.65	80.3	2.603	0.58	0.73	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 4 protein clashes; moderate strain Δ 21.3
T12 T12	174	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_107 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; high strain Δ 50.7, geometry warning, and strain ΔE = 50.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 487.4 · logP 2.06 · TPSA 130.3	42.8	0.32	4.0416	-0.9496	1	50.68	487.4	2.06	130.3	2.636	0.52	0.80	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; high strain Δ 50.7
T12 T12	175	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_131 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash; high strain Δ 34.5, geometry warning, and strain ΔE = 34.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 392.5 · logP 1.85 · TPSA 127.1	43.2	0.44	2.9576	-0.9602	8	34.48	392.5	1.85	127.1	2.529	0.66	0.72	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; high strain Δ 34.5
T12 T12	176	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0549 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; high strain Δ 35.2, geometry warning, and strain ΔE = 35.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.4 · logP -0.35 · TPSA 205.6	45.3	0.39	4.9265	-1.2862	4	35.23	395.4	-0.35	205.6	2.935	0.56	0.88	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; high strain Δ 35.2
T12 T12	177	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z169788636 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 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 333.4 · logP 2.66 · TPSA 74.8	44.6	0.33	4.0649	-1.1048	2	24.30	333.4	2.66	74.8	2.634	0.62	0.72	0.77	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 24.3
T12 T12	178	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z48961169 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 24.5, geometry warning, and strain ΔE = 24.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 402.5 · logP 3.23 · TPSA 74.1	42.7	0.39	3.9698	-0.9963	9	24.47	402.5	3.23	74.1	2.868	0.62	0.81	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 24.5
T12 T12	179	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49605089 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 54.5, geometry warning, and strain ΔE = 54.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.5 · logP 0.56 · TPSA 133.4	43.0	0.47	3.3444	-1.1087	7	54.45	419.5	0.56	133.4	3.149	0.63	0.79	0.46	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 54.5
T12 T12	180	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1991 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; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 401.4 · logP 1.49 · TPSA 117.5	40.2	0.28	5.0232	-0.9878	9	14.90	401.4	1.49	117.5	2.579	0.66	0.77	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein clashes
T12 T12	181	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_64 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; 3 protein clashes; moderate strain Δ 24.4, geometry warning, and strain ΔE = 24.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 372.4 · logP 4.08 · TPSA 81.4	39.5	0.33	4.4620	-1.0998	3	24.38	372.4	4.08	81.4	2.160	0.40	0.62	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 24.4
T12 T12	182	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44349751 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein clashes; 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 361.8 · logP 2.53 · TPSA 113.0	43.2	0.44	4.2489	-1.3552	10	24.90	361.8	2.53	113.0	2.083	0.62	0.80	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 24.9
T12 T12	183	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30217191 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 21.9, geometry warning, and strain ΔE = 21.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 406.5 · logP 1.50 · TPSA 93.5	38.9	0.30	4.4982	-1.0040	9	21.87	406.5	1.50	93.5	3.001	0.66	0.75	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 21.9
T12 T12	184	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0558 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; high strain Δ 57.4, geometry warning, and strain ΔE = 57.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 339.3 · logP -0.18 · TPSA 167.3	41.9	0.34	4.4275	-1.2045	2	57.35	339.3	-0.18	167.3	2.442	0.60	0.70	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; high strain Δ 57.4
T12 T12	185	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z24314037 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 36.3, geometry warning, and strain ΔE = 36.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 440.5 · logP 2.46 · TPSA 96.7	39.1	0.47	3.1099	-1.0928	11	36.31	440.5	2.46	96.7	2.921	0.55	0.77	0.58	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 36.3
T12 T12	186	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19456272 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 20.2, geometry warning, and strain ΔE = 20.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 461.5 · logP 2.78 · TPSA 104.0	42.7	0.40	2.8591	-0.8820	7	20.15	461.5	2.78	104.0	2.449	0.55	0.79	0.51	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 20.2
T12 T12	187	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19281948 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 392.5 · logP 4.73 · TPSA 59.8	38.4	0.40	3.4490	-0.9942	11	14.33	392.5	4.73	59.8	1.952	0.43	0.79	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T12 T12	188	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31212663 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 clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.4 · logP 2.97 · TPSA 49.3	41.4	0.37	4.1088	-1.1119	8	16.26	332.4	2.97	49.3	1.995	0.62	0.63	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein clashes
T12 T12	189	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56838410 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 25.8, geometry warning, and strain ΔE = 25.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.5 · logP 4.07 · TPSA 69.6	36.3	0.50	2.5009	-1.0546	11	25.79	404.5	4.07	69.6	2.311	0.33	0.81	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 25.8
T12 T12	190	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Schistosoma_101 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 31.7, geometry warning, and strain ΔE = 31.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 435.3 · logP 4.72 · TPSA 120.6	33.8	0.54	1.4611	-1.0650	12	31.74	435.3	4.72	120.6	2.702	0.33	0.63	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 31.7
T12 T12	191	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK155 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 24.2, geometry warning, and strain ΔE = 24.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 4.14 · TPSA 108.8	39.1	0.33	4.1884	-0.9668	5	24.16	410.5	4.14	108.8	3.506	0.48	0.72	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 24.2
T12 T12	192	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC288 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein 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 394.5 · logP 3.58 · TPSA 92.4	38.3	0.45	3.2738	-1.0941	13	28.02	394.5	3.58	92.4	3.677	0.58	0.87	0.59	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 28.0
T12 T12	193	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_294 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 46.1, geometry warning, and strain ΔE = 46.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 1.80 · TPSA 99.4	47.4	0.42	3.5014	-1.1048	4	46.15	355.4	1.80	99.4	2.885	0.70	0.88	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 46.1
T12 T12	194	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56910855 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 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 368.8 · logP 3.66 · TPSA 58.5	44.1	0.41	3.4541	-1.0453	5	33.51	368.8	3.66	58.5	3.277	0.65	0.71	0.89	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 33.5
T12 T12	195	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK156 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 23.4, geometry warning, and strain ΔE = 23.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.4 · logP 2.95 · TPSA 109.9	44.1	0.42	3.8582	-1.2276	6	23.39	367.4	2.95	109.9	2.329	0.58	0.76	0.56	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 23.4
T12 T12	196	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30900005 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes; 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 357.4 · logP 0.22 · TPSA 109.6	42.3	0.39	3.9036	-1.1605	10	39.69	357.4	0.22	109.6	2.083	0.70	0.87	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; high strain Δ 39.7
T12 T12	197	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18798950 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash, 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 430.4 · logP 3.70 · TPSA 99.9	42.2	0.36	3.1740	-0.8575	7	18.95	430.4	3.70	99.9	2.272	0.55	0.82	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T12 T12	198	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19154441 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 4 clashes; 3 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 432.3 · logP 2.52 · TPSA 89.5	40.0	0.42	3.8055	-1.2113	10	24.12	432.3	2.52	89.5	2.179	0.55	0.74	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 24.1
T12 T12	199	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27619347 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 35.4, geometry warning, and strain ΔE = 35.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 527.7 · logP 2.37 · TPSA 113.1	41.8	0.44	3.3258	-1.0009	8	35.39	527.7	2.37	113.1	2.875	0.55	0.82	0.59	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 35.4
T12 T12	200	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z92413403 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 26.1, geometry warning, and strain ΔE = 26.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 430.5 · logP 2.05 · TPSA 132.9	41.3	0.45	2.3111	-0.9762	9	26.14	430.5	2.05	132.9	2.305	0.52	0.83	0.55	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 26.1

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.