Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

T. brucei TR · T18

T. brucei PDB 6RB5

Protein: Trypanothione reductase

Binding site: Mepacrine binding site (MBS, site 1)

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

Kept context: A:FAD501

Targets

each capped at 50 ligands

Best-pose candidates

652

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 2 · Dropped 2

Stayed 198 of 200 legacy picks

T18

Native Front 1: 17

200 / 652 shortlisted

Best: OHD_Leishmania_351 · score 60.2

Pareto layers observed: 12

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

Diversity: novelty 0.45 · close analogs 0

New vs legacy: added 2 · dropped 2 · stayed 198/200

Added: Z135082068, OHD_Leishmania_253 · Dropped: OSA_Lib_135, MK155

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
T18 T18	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_351 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 284.5 · logP -4.15 · TPSA 95.1	60.2	0.72	1.1610	-1.0366	0	16.84	284.5	-4.15	95.1	7.703	0.70	0.54	0.33	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	1 protein clash
T18 T18	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57176222 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.2 · logP 1.99 · TPSA 131.4	59.1	0.72	0.7198	-0.9335	0	12.28	302.2	1.99	131.4	2.545	0.63	0.69	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T18 T18	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275022726 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 1 clash; 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 333.4 · logP 2.74 · TPSA 94.5	59.6	0.67	1.5466	-0.9939	2	13.36	333.4	2.74	94.5	2.955	0.62	0.44	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 1 protein clash
T18 T18	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56802793 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 294.4 · logP 3.38 · TPSA 46.5	59.4	0.85	0.5658	-1.2560	1	16.02	294.4	3.38	46.5	2.495	0.73	0.43	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash
T18 T18	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1083211952 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 258.7 · logP 4.17 · TPSA 33.4	57.6	0.70	2.1909	-1.2072	1	4.52	258.7	4.17	33.4	2.365	0.73	0.43	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T18 T18	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56824264 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 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 239.3 · logP 3.04 · TPSA 49.3	55.9	0.74	1.3468	-1.1673	3	13.53	239.3	3.04	49.3	1.625	0.76	0.43	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T18 T18	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z104492884 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 24.8, geometry warning, and strain ΔE = 24.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 249.3 · logP 0.89 · TPSA 88.3	54.1	0.76	1.6144	-1.2767	0	24.77	249.3	0.89	88.3	2.808	0.67	0.43	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 24.8
T18 T18	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19768756 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 319.4 · logP 1.52 · TPSA 72.5	53.3	0.56	2.5719	-0.9805	0	17.30	319.4	1.52	72.5	2.452	0.76	0.46	0.93	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T18 T18	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-28 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; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.4 · logP 3.75 · TPSA 45.1	52.7	0.75	0.5902	-0.9555	1	9.71	300.4	3.75	45.1	2.740	0.55	0.49	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 contact clashes
T18 T18	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19652710 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.4 · logP 3.32 · TPSA 68.0	55.5	0.80	0.2997	-1.0357	3	7.81	305.4	3.32	68.0	2.127	0.62	0.46	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes
T18 T18	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46032342 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 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 282.3 · logP 3.06 · TPSA 55.8	54.2	0.63	1.6456	-0.9812	2	6.32	282.3	3.06	55.8	2.033	0.76	0.43	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T18 T18	12	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44851526 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 29.2, geometry warning, and strain ΔE = 29.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 251.3 · logP 1.31 · TPSA 65.6	50.6	0.59	2.8740	-1.1440	0	29.19	251.3	1.31	65.6	4.388	0.73	0.43	0.56	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 29.2
T18 T18	13	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46033738 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: 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 292.3 · logP 3.93 · TPSA 57.5	51.9	0.49	2.9862	-0.9600	1	6.40	292.3	3.93	57.5	2.282	0.76	0.49	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T18 T18	14	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57198680 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 255.3 · logP 0.95 · TPSA 88.3	53.8	0.74	1.9975	-1.3350	0	18.84	255.3	0.95	88.3	3.080	0.67	0.43	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 2 protein clashes
T18 T18	15	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19023985 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.2 · logP -0.15 · TPSA 98.1	51.6	0.53	3.1759	-1.0721	0	16.76	340.2	-0.15	98.1	2.972	0.73	0.44	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes
T18 T18	16	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56845221 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.5 · logP 3.86 · TPSA 46.5	56.4	0.83	0.6104	-1.1715	2	13.64	308.5	3.86	46.5	2.450	0.62	0.43	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash
T18 T18	17	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC493 39% of hydrophobic surface appears solvent-exposed (11/28 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 441.7 · logP 4.73 · TPSA 41.9	42.6	0.52	2.0437	-0.6719	11	16.90	441.7	4.73	41.9	5.106	0.46	0.57	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 12 clashes; 1 protein clash
T18 T18	18	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z281786934 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; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 256.3 · logP 0.89 · TPSA 81.6	54.8	0.70	2.2737	-1.2995	1	12.46	256.3	0.89	81.6	2.287	0.70	0.43	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T18 T18	19	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49712358 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; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 277.3 · logP 3.78 · TPSA 57.5	55.1	0.59	2.5838	-1.0346	1	7.51	277.3	3.78	57.5	2.113	0.73	0.49	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T18 T18	20	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0404 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, 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 298.3 · logP 0.82 · TPSA 120.8	55.3	0.70	1.5000	-1.1028	0	18.02	298.3	0.82	120.8	2.451	0.66	0.46	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T18 T18	21	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44585729 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 276.3 · logP 4.16 · TPSA 41.1	55.3	0.62	1.8477	-0.9772	1	10.28	276.3	4.16	41.1	1.500	0.73	0.44	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T18 T18	22	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19160931 strong docking, well-buried hydrophobics, native-like contacts Details Why selected: Strong docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein contact clashes; moderate strain Δ 26.2, geometry warning, and strain ΔE = 26.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 407.5 · logP 2.60 · TPSA 124.5	53.8	0.77	0.4700	-0.8898	3	26.19	407.5	2.60	124.5	2.697	0.52	0.70	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; moderate strain Δ 26.2
T18 T18	23	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56763036 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 3.29 · TPSA 87.0	53.6	0.65	1.5410	-0.9373	1	15.67	322.4	3.29	87.0	3.616	0.73	0.49	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash
T18 T18	24	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-39 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 273.3 · logP 3.82 · TPSA 43.8	53.8	0.69	1.2214	-0.9800	1	4.16	273.3	3.82	43.8	1.972	0.67	0.43	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash
T18 T18	25	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z211317670 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 307.3 · logP 3.30 · TPSA 42.7	51.4	0.53	2.6294	-0.9195	0	16.96	307.3	3.30	42.7	2.189	0.62	0.52	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T18 T18	26	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_34 clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 29.7, geometry warning, and strain ΔE = 29.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 422.0 · logP 1.42 · TPSA 58.0	50.9	0.65	1.0789	-0.7989	5	29.70	422.0	1.42	58.0	3.157	0.76	0.63	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 29.7
T18 T18	27	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z104472628 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; 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 278.3 · logP 1.48 · TPSA 98.0	51.7	0.65	2.4255	-1.1879	0	25.60	278.3	1.48	98.0	2.101	0.67	0.43	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 25.6
T18 T18	28	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56811605 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; 4 protein contact clashes; 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 353.4 · logP 4.49 · TPSA 57.4	49.0	0.72	0.6447	-0.8619	2	34.51	353.4	4.49	57.4	2.536	0.46	0.44	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 34.5
T18 T18	29	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25218864 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; very favorable intra outlier, 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 398.4 · logP 2.60 · TPSA 101.1	48.6	0.60	2.2078	-0.7434	5	19.61	398.4	2.60	101.1	2.478	0.58	0.49	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; very favorable intra outlier
T18 T18	30	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1954804578 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 27.6, geometry warning, and strain ΔE = 27.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.3 · logP 0.59 · TPSA 101.2	52.3	0.71	1.7840	-1.1896	0	27.62	264.3	0.59	101.2	2.925	0.67	0.43	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 27.6
T18 T18	31	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30000990 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; 7 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 489.6 · logP 3.21 · TPSA 106.4	49.8	0.49	2.1387	-0.6092	0	12.24	489.6	3.21	106.4	2.318	0.44	0.70	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 7 protein contact clashes
T18 T18	32	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_37 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.4 · logP 2.74 · TPSA 92.0	47.8	0.46	3.2717	-0.8954	0	8.24	302.4	2.74	92.0	3.097	0.58	0.46	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes
T18 T18	33	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56774554 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 426.5 · logP 3.61 · TPSA 94.5	48.0	0.39	3.2169	-0.6975	0	14.90	426.5	3.61	94.5	3.925	0.70	0.61	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein clash
T18 T18	34	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z277559098 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 25.3, geometry warning, and strain ΔE = 25.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP 0.87 · TPSA 107.2	49.2	0.56	2.8404	-1.0809	0	25.29	280.3	0.87	107.2	2.161	0.67	0.43	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 25.3
T18 T18	35	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z104472626 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 27.6, geometry warning, and strain ΔE = 27.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 250.3 · logP 0.28 · TPSA 101.2	51.2	0.67	2.4237	-1.2608	0	27.61	250.3	0.28	101.2	2.893	0.67	0.43	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 27.6
T18 T18	36	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_68 clean safety profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 20.5, geometry warning, and strain ΔE = 20.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 4.20 · TPSA 68.2	43.6	0.51	2.5511	-0.8549	6	20.50	344.4	4.20	68.2	3.409	0.76	0.39	0.87	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 20.5
T18 T18	37	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56763034 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 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 320.4 · logP 3.50 · TPSA 83.8	50.6	0.56	2.2630	-0.9330	0	23.12	320.4	3.50	83.8	3.426	0.73	0.42	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 23.1
T18 T18	38	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC458 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 21.7 and strain ΔE = 21.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 453.6 · logP 4.18 · TPSA 80.4	43.6	0.31	3.9311	-0.6763	4	21.66	453.6	4.18	80.4	5.318	0.51	0.57	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 21.7
T18 T18	39	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56796236 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; 3 protein contact clashes; moderate strain Δ 24.7, geometry warning, and strain ΔE = 24.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.5 · logP 2.07 · TPSA 68.6	54.4	0.69	0.5974	-0.8424	0	24.67	376.5	2.07	68.6	2.336	0.62	0.51	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 24.7
T18 T18	40	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395492 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.3 · logP 3.14 · TPSA 44.9	53.3	0.59	2.2996	-1.0561	1	8.42	264.3	3.14	44.9	1.612	0.73	0.43	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T18 T18	41	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45537933 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; 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 326.4 · logP 0.81 · TPSA 106.3	54.0	0.62	2.0098	-1.0182	1	24.44	326.4	0.81	106.3	1.714	0.73	0.48	0.85	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 24.4
T18 T18	42	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z50086561 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 32.6, geometry warning, and strain ΔE = 32.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 309.3 · logP -0.17 · TPSA 79.8	51.9	0.68	1.3641	-0.9622	0	32.65	309.3	-0.17	79.8	2.213	0.67	0.44	0.75	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 32.6
T18 T18	43	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_467 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 333.5 · logP 2.44 · TPSA 35.2	51.5	0.60	1.5400	-0.8308	1	6.57	333.5	2.44	35.2	3.487	0.62	0.51	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T18 T18	44	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29883830 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 356.4 · logP 0.89 · TPSA 84.9	50.9	0.56	1.7325	-0.7891	2	12.21	356.4	0.89	84.9	3.373	0.73	0.51	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T18 T18	45	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25044792 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 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 331.4 · logP 3.20 · TPSA 56.8	51.8	0.63	1.7917	-0.9623	2	22.44	331.4	3.20	56.8	1.890	0.65	0.51	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 22.4
T18 T18	46	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16210650 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; 3 protein contact clashes; moderate strain Δ 29.1, geometry warning, and strain ΔE = 29.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 2.13 · TPSA 98.5	50.9	0.70	0.4255	-0.8702	2	29.10	344.4	2.13	98.5	2.052	0.62	0.43	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; moderate strain Δ 29.1
T18 T18	47	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_154 native-like contacts 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 393.8 · logP 1.81 · TPSA 100.6	49.1	0.61	1.6202	-0.8283	6	16.27	393.8	1.81	100.6	3.697	0.70	0.69	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T18 T18	48	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_18 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 376.8 · logP 2.13 · TPSA 104.1	49.8	0.52	3.2729	-0.9911	0	17.45	376.8	2.13	104.1	3.062	0.58	0.55	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T18 T18	49	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_44 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 335.2 · logP 3.13 · TPSA 91.1	49.9	0.63	2.0712	-1.0198	1	7.05	335.2	3.13	91.1	3.167	0.58	0.33	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T18 T18	50	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57026604 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 5 protein contact 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 350.4 · logP 4.40 · TPSA 61.8	49.1	0.68	1.1626	-0.8763	1	30.28	350.4	4.40	61.8	2.526	0.43	0.44	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 30.3
T18 T18	51	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_133 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.3 · logP 2.08 · TPSA 106.2	49.5	0.56	1.9348	-0.8362	3	11.04	344.3	2.08	106.2	4.172	0.73	0.54	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T18 T18	52	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	GemmaOHDUnisi_38 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; 12 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 356.4 · logP 5.41 · TPSA 70.7	49.9	0.67	0.9693	-0.8961	3	13.35	356.4	5.41	70.7	2.252	0.43	0.67	0.38	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes
T18 T18	53	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18770259 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; 15 clashes, geometry warning, and strain ΔE = 18.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 363.5 · logP 5.92 · TPSA 20.3	48.1	0.68	0.7709	-0.8319	3	18.73	363.5	5.92	20.3	2.124	0.28	0.69	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes
T18 T18	54	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_32 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 279.8 · logP 2.77 · TPSA 63.5	47.1	0.47	3.8679	-1.1634	1	8.97	279.8	2.77	63.5	2.188	0.70	0.43	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 5 clashes; 3 protein clashes
T18 T18	55	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2872 clean safety profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 33.2, geometry warning, and strain ΔE = 33.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 285.4 · logP 2.04 · TPSA 43.1	47.0	0.62	2.1710	-1.0355	5	33.23	285.4	2.04	43.1	3.634	0.76	0.43	0.85	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 33.2
T18 T18	56	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_185 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; 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 4.19 · TPSA 44.9	50.5	0.60	2.1434	-0.9911	4	14.55	298.4	4.19	44.9	1.988	0.73	0.49	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T18 T18	57	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27167190 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 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	48.1	0.58	2.2392	-0.9875	5	10.02	298.4	3.73	74.2	2.692	0.73	0.43	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes
T18 T18	58	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56078631 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.4 · logP 2.51 · TPSA 69.8	46.7	0.55	2.4119	-0.8936	2	10.65	328.4	2.51	69.8	2.091	0.55	0.43	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T18 T18	59	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0705 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.4 · logP 2.00 · TPSA 89.3	48.5	0.67	1.5195	-1.0163	3	10.97	304.4	2.00	89.3	1.820	0.55	0.43	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash
T18 T18	60	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57906434 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein contact clashes; moderate strain Δ 26.7, geometry warning, and strain ΔE = 26.7 kcal/mol. 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	47.5	0.71	0.4754	-0.8665	5	26.73	372.4	2.94	102.4	2.206	0.58	0.43	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; moderate strain Δ 26.7
T18 T18	61	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_116 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 418.3 · logP 2.94 · TPSA 99.2	48.7	0.45	3.4161	-0.8848	0	14.60	418.3	2.94	99.2	2.795	0.58	0.57	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T18 T18	62	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_167 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; high strain Δ 50.6, geometry warning, and strain ΔE = 50.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.4 · logP 1.13 · TPSA 129.6	47.7	0.52	2.7199	-0.9399	0	50.62	342.4	1.13	129.6	2.479	0.70	0.42	0.70	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 50.6
T18 T18	63	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_112 Hydrophobic burial looks adequate: 30% exposed (6/20 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.5, geometry warning, and strain ΔE = 30.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.4 · logP 2.17 · TPSA 36.4	45.6	0.68	1.3331	-0.9328	6	30.47	321.4	2.17	36.4	3.720	0.62	0.44	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.5
T18 T18	64	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56791687 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 29.0, geometry warning, and strain ΔE = 29.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 278.3 · logP 0.90 · TPSA 101.2	50.1	0.63	2.4016	-1.1435	0	29.01	278.3	0.90	101.2	2.877	0.67	0.43	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 29.0
T18 T18	65	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395442 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 280.3 · logP 2.85 · TPSA 65.1	51.0	0.48	3.2021	-1.0043	1	9.96	280.3	2.85	65.1	1.803	0.73	0.49	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T18 T18	66	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-45 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.4 · logP 3.75 · TPSA 45.1	48.6	0.61	1.7062	-0.9030	1	6.28	300.4	3.75	45.1	2.774	0.55	0.43	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash
T18 T18	67	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1496 65% of hydrophobic surface is solvent-exposed (11/17 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 28.6, geometry warning, and strain ΔE = 28.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.4 · logP -1.08 · TPSA 79.0	42.6	0.64	1.4185	-0.9133	11	28.60	317.4	-1.08	79.0	3.532	0.70	0.63	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 28.6
T18 T18	68	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0772 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 20.1, geometry warning, and strain ΔE = 20.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP -0.55 · TPSA 153.2	46.7	0.59	2.4995	-1.0930	0	20.15	280.3	-0.55	153.2	3.061	0.53	0.46	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 20.1
T18 T18	69	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_35 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 5 protein contact clashes; 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 451.0 · logP 0.58 · TPSA 61.2	48.2	0.64	1.2696	-0.8063	6	31.04	451.0	0.58	61.2	3.168	0.70	0.63	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 31.0
T18 T18	70	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC439 Hydrophobic burial looks adequate: 26% exposed (7/27 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash and strain ΔE = 19.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 460.7 · logP 5.30 · TPSA 55.8	42.2	0.44	2.5254	-0.6502	7	19.68	460.7	5.30	55.8	5.224	0.40	0.57	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 11 clashes; 1 protein clash
T18 T18	71	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC486 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 21.1 and strain ΔE = 21.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 519.8 · logP 6.81 · TPSA 60.2	32.6	0.37	2.8948	-0.5432	14	21.07	519.8	6.81	60.2	5.293	0.33	0.65	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 21.1
T18 T18	72	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_64 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; 4 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.5 · logP 3.13 · TPSA 77.3	53.3	0.59	1.2211	-0.6841	1	12.18	418.5	3.13	77.3	2.114	0.55	0.70	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T18 T18	73	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK151 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 25.1, geometry warning, and strain ΔE = 25.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	51.2	0.63	1.1581	-0.7905	2	25.07	409.5	3.80	100.6	3.511	0.66	0.61	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 25.1
T18 T18	74	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z653340682 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 319.4 · logP 2.54 · TPSA 83.6	51.0	0.61	1.8540	-0.9106	2	11.31	319.4	2.54	83.6	2.598	0.58	0.54	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T18 T18	75	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31101881 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 56.5, geometry warning, and strain ΔE = 56.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 397.5 · logP 1.16 · TPSA 124.0	50.2	0.60	1.7698	-0.8306	1	56.54	397.5	1.16	124.0	2.558	0.70	0.57	0.73	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 56.5
T18 T18	76	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_173 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 4 protein contact 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 424.5 · logP -0.02 · TPSA 65.0	49.8	0.56	1.5074	-0.6848	2	18.16	424.5	-0.02	65.0	4.694	0.73	0.57	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes
T18 T18	77	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z237576524 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 3.64 · TPSA 49.2	50.1	0.59	2.0576	-0.9178	1	19.66	325.4	3.64	49.2	2.771	0.62	0.44	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T18 T18	78	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30538241 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; 4 protein contact clashes; high strain Δ 32.8, geometry warning, and strain ΔE = 32.8 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	53.4	0.69	0.7236	-0.8047	1	32.77	442.3	3.85	91.4	2.701	0.58	0.61	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 32.8
T18 T18	79	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z130192198 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; 1 protein clash; high strain Δ 34.2, geometry warning, and strain ΔE = 34.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.4 · logP 1.63 · TPSA 51.5	49.5	0.59	1.9517	-0.9128	2	34.20	338.4	1.63	51.5	3.192	0.73	0.49	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 34.2
T18 T18	80	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_202 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 31.2, geometry warning, and strain ΔE = 31.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.5 · logP 0.92 · TPSA 81.9	48.7	0.61	1.4219	-0.8369	2	31.23	366.5	0.92	81.9	4.714	0.70	0.56	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 31.2
T18 T18	81	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z234897596 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.3 · logP 2.66 · TPSA 79.9	50.7	0.56	2.2929	-0.9096	1	13.39	308.3	2.66	79.9	1.922	0.58	0.51	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T18 T18	82	4 Front 4	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; 5 clashes; 1 protein clash; moderate strain Δ 23.8, geometry warning, and strain ΔE = 23.8 kcal/mol. 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	48.0	0.61	1.5191	-0.8991	3	23.84	310.4	1.57	50.9	4.366	0.73	0.49	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 23.8
T18 T18	83	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56811592 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 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 375.5 · logP 2.47 · TPSA 92.4	48.7	0.57	2.7474	-0.9760	4	19.47	375.5	2.47	92.4	2.554	0.62	0.61	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes
T18 T18	84	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1157836593 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 401.3 · logP 4.84 · TPSA 55.2	47.9	0.60	1.6058	-0.8804	1	12.83	401.3	4.84	55.2	3.101	0.43	0.56	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T18 T18	85	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56776202 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 28.6, geometry warning, and strain ΔE = 28.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 4.22 · TPSA 62.5	46.5	0.64	1.5660	-0.9284	7	28.61	322.4	4.22	62.5	2.398	0.62	0.62	0.59	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 28.6
T18 T18	86	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26395443 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 265.3 · logP 2.54 · TPSA 57.8	53.0	0.58	2.2475	-1.0377	1	8.94	265.3	2.54	57.8	1.837	0.73	0.43	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T18 T18	87	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0910 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 40.1, geometry warning, and strain ΔE = 40.1 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	47.8	0.62	2.5945	-1.1485	0	40.06	282.3	-0.14	138.2	2.461	0.60	0.43	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 40.1
T18 T18	88	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC391 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 427.5 · logP 4.90 · TPSA 96.0	47.7	0.66	1.0894	-0.8449	3	13.22	427.5	4.90	96.0	3.855	0.48	0.55	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes
T18 T18	89	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z283929314 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. 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	46.7	0.40	3.4251	-0.7797	2	11.65	359.4	3.72	72.7	2.306	0.62	0.57	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T18 T18	90	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30932461 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 20.4, geometry warning, and strain ΔE = 20.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.4 · logP 1.37 · TPSA 119.5	47.6	0.46	3.4495	-0.8996	2	20.42	358.4	1.37	119.5	1.955	0.70	0.42	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 20.4
T18 T18	91	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_34 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 433.5 · logP 1.79 · TPSA 56.2	46.7	0.41	3.0896	-0.6988	2	13.37	433.5	1.79	56.2	4.590	0.73	0.63	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T18 T18	92	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_114 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.9 · logP 4.11 · TPSA 76.1	45.4	0.65	1.2550	-0.8645	4	14.78	412.9	4.11	76.1	2.204	0.36	0.46	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash
T18 T18	93	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK156 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 20.2, 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 367.4 · logP 2.95 · TPSA 109.9	45.2	0.35	3.8068	-0.8150	0	20.22	367.4	2.95	109.9	2.329	0.58	0.59	0.56	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 20.2
T18 T18	94	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_154 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.5 · logP 2.77 · TPSA 81.5	45.8	0.47	2.7978	-0.7966	3	13.23	395.5	2.77	81.5	2.770	0.62	0.49	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T18 T18	95	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_26 Hydrophobic burial looks adequate: 19% exposed (5/26 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein contact clashes; moderate strain Δ 23.9, geometry warning, and strain ΔE = 23.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 473.5 · logP 3.63 · TPSA 50.8	43.5	0.65	0.7050	-0.6849	5	23.87	473.5	3.63	50.8	5.329	0.50	0.56	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; moderate strain Δ 23.9
T18 T18	96	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56821488 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 447.0 · logP 5.33 · TPSA 75.3	44.7	0.46	2.6266	-0.7386	0	17.83	447.0	5.33	75.3	2.123	0.28	0.63	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T18 T18	97	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_179 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; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 351.4 · logP 2.96 · TPSA 110.0	42.1	0.28	4.8756	-0.8233	1	12.48	351.4	2.96	110.0	3.231	0.55	0.59	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes
T18 T18	98	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_118 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; high strain Δ 51.2, geometry warning, and strain ΔE = 51.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.8 · logP 1.11 · TPSA 109.5	41.4	0.36	3.6184	-0.8969	0	51.19	347.8	1.11	109.5	3.790	0.70	0.55	0.65	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 51.2
T18 T18	99	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z51312390 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 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 379.5 · logP 5.62 · TPSA 29.5	47.8	0.64	1.2345	-0.8205	1	26.63	379.5	5.62	29.5	2.126	0.32	0.59	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 26.6
T18 T18	100	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_65 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 25.3, geometry warning, and strain ΔE = 25.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 434.5 · logP 2.85 · TPSA 35.3	39.4	0.59	1.2292	-0.7102	11	25.32	434.5	2.85	35.3	5.429	0.65	0.70	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 25.3
T18 T18	101	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19673935 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 7 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 2.97 · TPSA 80.9	50.7	0.58	1.5759	-0.8608	2	15.83	352.4	2.97	80.9	2.249	0.70	0.49	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes
T18 T18	102	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57009636 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.3 · logP 1.60 · TPSA 88.0	52.1	0.56	1.9667	-0.9146	1	12.14	315.3	1.60	88.0	2.587	0.73	0.51	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T18 T18	103	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27749720 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash, 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 406.9 · logP 3.83 · TPSA 66.5	50.8	0.57	1.5978	-0.7607	2	19.30	406.9	3.83	66.5	1.844	0.65	0.52	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T18 T18	104	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_38 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 273.7 · logP 3.53 · TPSA 60.9	50.3	0.51	3.9508	-1.2398	1	15.32	273.7	3.53	60.9	2.073	0.73	0.43	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T18 T18	105	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57008911 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 314.3 · logP 1.19 · TPSA 98.7	52.0	0.58	2.6287	-1.0880	1	14.21	314.3	1.19	98.7	1.806	0.66	0.51	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T18 T18	106	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC271 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.3 · logP 2.30 · TPSA 91.4	51.2	0.53	2.6155	-0.9401	1	17.56	297.3	2.30	91.4	2.229	0.70	0.49	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T18 T18	107	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19650505 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 27.4, geometry warning, and strain ΔE = 27.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.4 · logP 3.02 · TPSA 76.2	50.8	0.66	1.2498	-0.9347	1	27.42	327.4	3.02	76.2	2.042	0.58	0.44	0.72	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 27.4
T18 T18	108	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z235511282 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; 14 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 432.5 · logP 4.38 · TPSA 62.5	48.3	0.61	0.8956	-0.6865	3	21.35	432.5	4.38	62.5	2.414	0.40	0.78	0.34	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; moderate strain Δ 21.4
T18 T18	109	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30932232 well-buried hydrophobics, reasonable synthesis profile 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 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 310.4 · logP 1.25 · TPSA 89.3	50.9	0.58	2.4731	-1.0325	2	20.94	310.4	1.25	89.3	1.892	0.73	0.42	0.87	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 20.9
T18 T18	110	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_40 Hydrophobic burial looks adequate: 23% exposed (5/22 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 33.7, geometry warning, and strain ΔE = 33.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 389.5 · logP 1.06 · TPSA 105.7	47.2	0.60	1.9770	-0.8390	5	33.71	389.5	1.06	105.7	3.513	0.66	0.63	0.46	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 33.7
T18 T18	111	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_187 well-buried hydrophobics, reasonable synthesis profile Details Why selected: 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 343.8 · logP 2.71 · TPSA 92.8	49.1	0.51	2.8395	-0.9202	1	14.23	343.8	2.71	92.8	2.364	0.58	0.54	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T18 T18	112	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z241739672 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes, 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 378.9 · logP 3.05 · TPSA 66.5	49.1	0.44	3.2003	-0.8262	1	19.32	378.9	3.05	66.5	1.834	0.65	0.57	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T18 T18	113	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56261632 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.3 · logP 3.01 · TPSA 101.3	48.4	0.54	2.1098	-0.8685	2	13.62	388.3	3.01	101.3	1.855	0.62	0.42	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T18 T18	114	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z87528231 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 27.1, geometry warning, and strain ΔE = 27.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.4 · logP 2.12 · TPSA 73.2	47.9	0.60	1.6865	-0.8945	3	27.15	323.4	2.12	73.2	1.882	0.62	0.44	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 27.1
T18 T18	115	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z51437921 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 333.8 · logP 2.43 · TPSA 64.0	47.3	0.45	3.4684	-0.9529	2	16.71	333.8	2.43	64.0	2.096	0.62	0.54	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T18 T18	116	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z24314037 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; 4 protein contact clashes; 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 440.5 · logP 2.46 · TPSA 96.7	47.2	0.62	1.1350	-0.7063	4	34.57	440.5	2.46	96.7	2.921	0.55	0.63	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 34.6
T18 T18	117	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_163 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.5 · logP 1.69 · TPSA 59.3	44.8	0.42	3.1870	-0.8030	4	16.48	361.5	1.69	59.3	3.030	0.73	0.52	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T18 T18	118	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_219 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein contact 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 490.7 · logP 3.19 · TPSA 37.2	44.1	0.59	1.3527	-0.6811	5	24.62	490.7	3.19	37.2	4.765	0.47	0.76	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein contact clashes; moderate strain Δ 24.6
T18 T18	119	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_86 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 420.5 · logP 3.12 · TPSA 126.1	41.7	0.51	1.9321	-0.6969	7	14.89	420.5	3.12	126.1	3.140	0.52	0.61	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 6 protein contact clashes
T18 T18	120	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_125 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 20.0, 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 395.5 · logP 4.29 · TPSA 83.0	41.2	0.46	2.9296	-0.7553	4	20.01	395.5	4.29	83.0	2.620	0.40	0.55	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 20.0
T18 T18	121	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC313 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 21.2, geometry warning, and strain ΔE = 21.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 455.6 · logP 3.78 · TPSA 118.4	41.2	0.56	1.4466	-0.6692	9	21.21	455.6	3.78	118.4	2.132	0.44	0.70	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 21.2
T18 T18	122	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC551 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 5 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 0.38 · TPSA 139.9	38.8	0.16	5.7271	-0.7948	2	13.72	352.4	0.38	139.9	3.526	0.63	0.61	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 5 protein clashes
T18 T18	123	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_466 Hydrophobic burial looks adequate: 30% exposed (6/20 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 319.4 · logP 2.43 · TPSA 46.0	38.2	0.38	4.3053	-0.9958	6	9.83	319.4	2.43	46.0	4.228	0.62	0.49	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes
T18 T18	124	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_167 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 26.7, geometry warning, and strain ΔE = 26.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 1.94 · TPSA 84.4	48.3	0.57	1.7277	-0.8011	2	26.75	352.4	1.94	84.4	3.959	0.70	0.49	0.75	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 26.7
T18 T18	125	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-45 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 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 428.4 · logP 1.28 · TPSA 82.5	47.9	0.48	2.7290	-0.7991	1	30.27	428.4	1.28	82.5	3.446	0.73	0.49	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 30.3
T18 T18	126	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_164 well-buried hydrophobics 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 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 338.4 · logP 1.85 · TPSA 108.1	48.5	0.54	2.6199	-0.9859	1	23.41	338.4	1.85	108.1	3.528	0.70	0.47	0.59	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 23.4
T18 T18	127	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56821783 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 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 332.4 · logP 0.14 · TPSA 77.4	48.0	0.55	2.3702	-0.9079	4	23.67	332.4	0.14	77.4	2.938	0.70	0.54	0.74	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 23.7
T18 T18	128	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2140 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; 8 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 393.5 · logP 2.26 · TPSA 87.3	46.1	0.55	1.6819	-0.7181	4	21.05	393.5	2.26	87.3	3.060	0.58	0.57	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; moderate strain Δ 21.0
T18 T18	129	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19316194 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 29.3, geometry warning, and strain ΔE = 29.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 353.4 · logP 2.77 · TPSA 73.3	49.9	0.51	2.8705	-0.8993	1	29.30	353.4	2.77	73.3	2.116	0.62	0.61	0.56	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 29.3
T18 T18	130	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z169788636 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, 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 333.4 · logP 3.07 · TPSA 75.1	46.3	0.51	2.9336	-0.9301	2	18.41	333.4	3.07	75.1	2.695	0.58	0.46	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T18 T18	131	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_161 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 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 329.4 · logP 1.24 · TPSA 77.8	45.7	0.54	2.1900	-0.9145	3	24.29	329.4	1.24	77.8	3.675	0.73	0.43	0.89	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 24.3
T18 T18	132	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32421752 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 26.7, geometry warning, and strain ΔE = 26.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.9 · logP 0.56 · TPSA 149.4	50.0	0.58	1.7670	-0.8282	1	26.66	403.9	0.56	149.4	1.963	0.60	0.49	0.67	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 26.7
T18 T18	133	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_102 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; 14 clashes; 2 protein contact 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 418.5 · logP 5.39 · TPSA 21.8	44.8	0.58	1.3225	-0.6892	2	32.05	418.5	5.39	21.8	3.082	0.32	0.70	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 32.1
T18 T18	134	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_23 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 44.8, geometry warning, and strain ΔE = 44.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 439.6 · logP 2.56 · TPSA 38.9	44.7	0.58	1.4315	-0.7208	5	44.85	439.6	2.56	38.9	3.979	0.62	0.70	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 44.8
T18 T18	135	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30858102 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.9 · logP 3.17 · TPSA 89.3	47.3	0.49	2.5968	-0.8392	2	11.30	394.9	3.17	89.3	2.018	0.58	0.51	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T18 T18	136	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z87521211 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; 1 protein clash; moderate strain Δ 20.1, geometry warning, and strain ΔE = 20.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 351.4 · logP 1.89 · TPSA 82.5	49.1	0.56	1.9960	-0.8549	3	20.12	351.4	1.89	82.5	2.162	0.70	0.46	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 20.1
T18 T18	137	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z220617802 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 415.3 · logP 5.40 · TPSA 45.8	43.6	0.57	1.8004	-0.8651	2	14.83	415.3	5.40	45.8	2.866	0.32	0.54	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T18 T18	138	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_217 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.4 · logP 0.99 · TPSA 96.5	43.9	0.45	3.1951	-0.8961	3	19.41	310.4	0.99	96.5	4.361	0.70	0.49	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T18 T18	139	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_108 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 424.3 · logP 2.94 · TPSA 113.2	46.8	0.42	3.3899	-0.8262	1	17.17	424.3	2.94	113.2	2.542	0.58	0.57	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T18 T18	140	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29884022 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 337.4 · logP 3.24 · TPSA 60.7	45.2	0.42	3.1111	-0.8268	2	17.07	337.4	3.24	60.7	2.718	0.62	0.54	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T18 T18	141	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_135 Hydrophobic burial looks adequate: 31% exposed (8/26 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 22.7, geometry warning, and strain ΔE = 22.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 429.5 · logP 3.24 · TPSA 60.6	41.8	0.53	1.9548	-0.6828	8	22.70	429.5	3.24	60.6	3.727	0.62	0.61	0.65	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 22.7
T18 T18	142	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_160 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 22.1, geometry warning, and strain ΔE = 22.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 373.5 · logP 1.35 · TPSA 59.3	45.1	0.43	2.8444	-0.7423	3	22.11	373.5	1.35	59.3	3.176	0.73	0.51	0.66	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 22.1
T18 T18	143	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z435980166 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 38.5, geometry warning, and strain ΔE = 38.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.9 · logP 4.09 · TPSA 56.4	41.1	0.64	0.9498	-0.7925	7	38.48	364.9	4.09	56.4	3.115	0.43	0.59	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 38.5
T18 T18	144	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK212 Hydrophobic burial looks adequate: 22% exposed (5/23 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.4 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	46.1	0.58	2.1577	-0.8964	5	19.36	409.5	3.80	100.6	3.610	0.66	0.55	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T18 T18	145	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56572700 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 42.6, geometry warning, and strain ΔE = 42.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 436.9 · logP 4.86 · TPSA 88.0	39.7	0.63	1.1119	-0.7487	9	42.57	436.9	4.86	88.0	2.917	0.40	0.70	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 42.6
T18 T18	146	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-44 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 28.6, geometry warning, and strain ΔE = 28.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.5 · logP 0.66 · TPSA 82.5	47.9	0.47	2.8089	-0.8001	1	28.58	367.5	0.66	82.5	3.403	0.73	0.49	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 28.6
T18 T18	147	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z88377447 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 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 371.4 · logP 1.52 · TPSA 98.1	46.0	0.41	3.2179	-0.7931	2	20.95	371.4	1.52	98.1	2.047	0.70	0.47	0.75	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 21.0
T18 T18	148	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_165 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 391.5 · logP 1.11 · TPSA 77.8	42.4	0.32	4.2021	-0.7892	3	17.18	391.5	1.11	77.8	3.119	0.70	0.54	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein clashes
T18 T18	149	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2873 Hydrophobic burial looks adequate: 32% exposed (6/19 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 33.4, geometry warning, and strain ΔE = 33.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.4 · logP 2.43 · TPSA 43.1	43.9	0.57	2.3838	-0.9692	6	33.42	299.4	2.43	43.1	3.625	0.73	0.43	0.83	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 33.4
T18 T18	150	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_99 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; 2 protein contact clashes; high strain Δ 56.6, geometry warning, and strain ΔE = 56.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.5 · logP 4.33 · TPSA 25.0	41.0	0.61	1.0016	-0.7178	6	56.58	419.5	4.33	25.0	3.020	0.43	0.70	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; high strain Δ 56.6
T18 T18	151	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_139 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; moderate strain Δ 22.1, geometry warning, and strain ΔE = 22.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 447.7 · logP 1.76 · TPSA 29.2	34.9	0.47	1.9071	-0.6291	13	22.13	447.7	1.76	29.2	5.525	0.73	0.65	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.1
T18 T18	152	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_17 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 460.5 · logP 3.39 · TPSA 35.3	34.6	0.58	1.1860	-0.6621	13	25.24	460.5	3.39	35.3	5.684	0.50	0.73	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 25.2
T18 T18	153	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_98 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; high strain Δ 34.8, geometry warning, and strain ΔE = 34.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.5 · logP 2.41 · TPSA 112.8	49.0	0.56	2.4036	-0.8637	1	34.80	369.5	2.41	112.8	3.487	0.58	0.63	0.64	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 34.8
T18 T18	154	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31779235 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 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 390.4 · logP 3.74 · TPSA 76.7	50.0	0.49	2.3604	-0.7312	2	21.42	390.4	3.74	76.7	1.784	0.58	0.76	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 21.4
T18 T18	155	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_22 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 21.2, geometry warning, and strain ΔE = 21.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 417.5 · logP 3.02 · TPSA 125.3	47.2	0.52	1.8746	-0.7117	3	21.20	417.5	3.02	125.3	2.418	0.52	0.70	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 21.2
T18 T18	156	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275021948 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; 2 protein clashes; high strain Δ 30.5, geometry warning, and strain ΔE = 30.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.4 · logP 4.36 · TPSA 51.2	49.6	0.57	2.3398	-0.9535	2	30.49	338.4	4.36	51.2	1.887	0.62	0.57	0.68	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 30.5
T18 T18	157	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_41 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein 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 463.4 · logP 2.26 · TPSA 46.0	46.3	0.56	1.9753	-0.7938	4	23.14	463.4	2.26	46.0	3.592	0.58	0.63	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 23.1
T18 T18	158	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z286182030 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 32.6, geometry warning, and strain ΔE = 32.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 439.7 · logP 2.69 · TPSA 106.3	47.6	0.54	2.5350	-0.9243	1	32.57	439.7	2.69	106.3	2.129	0.62	0.43	0.75	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 32.6
T18 T18	159	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_68 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.4 · logP 2.12 · TPSA 60.4	46.7	0.56	1.5970	-0.8034	3	17.38	350.4	2.12	60.4	3.596	0.62	0.56	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T18 T18	160	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1501480413 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; 5 protein contact 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 474.6 · logP 1.61 · TPSA 113.4	46.2	0.55	1.3691	-0.6231	6	30.32	474.6	1.61	113.4	2.740	0.66	0.66	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 30.3
T18 T18	161	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_16 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 36.6, geometry warning, and strain ΔE = 36.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 1.35 · TPSA 117.3	45.3	0.46	3.4341	-0.9313	2	36.59	344.4	1.35	117.3	3.969	0.70	0.57	0.73	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 36.6
T18 T18	162	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_47 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, 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 338.8 · logP 2.78 · TPSA 88.8	43.4	0.37	4.3753	-0.9549	1	16.76	338.8	2.78	88.8	3.346	0.58	0.49	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T18 T18	163	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27056998 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, 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 478.5 · logP 3.53 · TPSA 109.9	43.8	0.46	3.0625	-0.7473	3	19.48	478.5	3.53	109.9	2.817	0.44	0.67	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T18 T18	164	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31183768 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; 5 protein contact clashes; moderate strain Δ 28.2, geometry warning, and strain ΔE = 28.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 461.0 · logP 4.40 · TPSA 101.2	43.3	0.57	1.4757	-0.7272	2	28.22	461.0	4.40	101.2	2.790	0.25	0.68	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 28.2
T18 T18	165	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_222 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; 4 protein contact clashes, geometry warning, and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 432.5 · logP 4.67 · TPSA 81.0	42.6	0.56	1.2245	-0.6679	5	18.64	432.5	4.67	81.0	2.713	0.36	0.65	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T18 T18	166	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1515385080 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; high strain Δ 34.8, geometry warning, and strain ΔE = 34.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.3 · logP 0.30 · TPSA 119.7	45.1	0.51	3.1541	-1.0033	1	34.76	310.3	0.30	119.7	2.909	0.67	0.43	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein clashes; high strain Δ 34.8
T18 T18	167	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY1020 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; 2 protein 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 310.3 · logP 0.30 · TPSA 119.7	45.0	0.55	2.9349	-1.0632	2	33.33	310.3	0.30	119.7	3.048	0.67	0.43	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein clashes; high strain Δ 33.3
T18 T18	168	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26394149 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 320.4 · logP 3.49 · TPSA 62.0	47.1	0.52	2.5789	-0.9117	3	19.18	320.4	3.49	62.0	1.844	0.62	0.49	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T18 T18	169	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32377576 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 28.3, geometry warning, and strain ΔE = 28.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 417.9 · logP 0.61 · TPSA 149.4	48.0	0.56	1.9617	-0.7977	3	28.31	417.9	0.61	149.4	2.006	0.56	0.59	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 28.3
T18 T18	170	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275022626 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash, 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 398.5 · logP 4.85 · TPSA 67.8	43.6	0.50	2.3223	-0.7891	4	18.61	398.5	4.85	67.8	2.118	0.43	0.61	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T18 T18	171	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_2 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, 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 322.3 · logP 2.27 · TPSA 88.8	43.5	0.37	4.2725	-0.9205	1	16.19	322.3	2.27	88.8	3.275	0.58	0.49	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T18 T18	172	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-46 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; high strain Δ 31.6, geometry warning, and strain ΔE = 31.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 379.5 · logP 0.53 · TPSA 91.7	46.2	0.46	2.7165	-0.7488	2	31.64	379.5	0.53	91.7	3.361	0.73	0.49	0.72	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 31.6
T18 T18	173	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18798294 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 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 400.4 · logP 4.28 · TPSA 81.4	39.4	0.48	2.3485	-0.7029	7	18.23	400.4	4.28	81.4	2.061	0.36	0.63	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T18 T18	174	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK160 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 4.14 · TPSA 108.8	43.5	0.52	2.3548	-0.8310	3	15.75	410.5	4.14	108.8	3.520	0.48	0.55	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T18 T18	175	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56779856 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 407.5 · logP 5.25 · TPSA 84.3	37.6	0.42	2.9602	-0.6946	6	16.70	407.5	5.25	84.3	3.145	0.25	0.81	0.34	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T18 T18	176	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK217 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 426.5 · logP 4.61 · TPSA 95.7	43.1	0.46	2.8560	-0.7744	3	14.80	426.5	4.61	95.7	3.566	0.48	0.61	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T18 T18	177	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_21 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 24.8, geometry warning, and strain ΔE = 24.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 502.7 · logP 1.49 · TPSA 41.2	38.0	0.37	2.8468	-0.5635	7	24.79	502.7	1.49	41.2	5.824	0.70	0.70	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 24.8
T18 T18	178	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z220617806 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 431.3 · logP 5.10 · TPSA 55.0	41.4	0.52	1.9465	-0.8030	2	17.65	431.3	5.10	55.0	2.855	0.28	0.52	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T18 T18	179	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1501480428 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 4 protein contact 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 411.5 · logP 2.17 · TPSA 65.4	45.4	0.51	1.5580	-0.6891	2	32.11	411.5	2.17	65.4	3.720	0.62	0.59	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 32.1
T18 T18	180	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25399134 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 21.2, geometry warning, and strain ΔE = 21.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.4 · logP 3.20 · TPSA 70.7	47.4	0.50	2.7090	-0.9614	1	21.15	310.4	3.20	70.7	2.071	0.62	0.51	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 21.2
T18 T18	181	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_210 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 27.1, geometry warning, and strain ΔE = 27.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.5 · logP 1.59 · TPSA 59.8	44.7	0.43	2.9416	-0.7848	4	27.06	393.5	1.59	59.8	3.373	0.73	0.63	0.75	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 27.1
T18 T18	182	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_178 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 40.0, geometry warning, and strain ΔE = 40.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 493.1 · logP 2.48 · TPSA 87.1	46.3	0.54	1.8531	-0.6949	1	40.00	493.1	2.48	87.1	2.928	0.55	0.52	0.67	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 40.0
T18 T18	183	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1530532754 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; high strain Δ 30.2, geometry warning, and strain ΔE = 30.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 405.0 · logP 2.53 · TPSA 31.1	44.2	0.50	2.3505	-0.7691	4	30.23	405.0	2.53	31.1	3.424	0.62	0.59	0.77	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 30.2
T18 T18	184	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_38 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; 1 protein clash; high strain Δ 30.4, geometry warning, and strain ΔE = 30.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.5 · logP 3.02 · TPSA 77.6	46.0	0.47	2.3761	-0.7009	2	30.38	412.5	3.02	77.6	3.038	0.58	0.65	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; high strain Δ 30.4
T18 T18	185	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45596115 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 7 protein contact clashes; moderate strain Δ 26.4, geometry warning, and strain ΔE = 26.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 529.5 · logP 2.46 · TPSA 118.4	43.9	0.44	2.5283	-0.6027	4	26.42	529.5	2.46	118.4	2.660	0.55	0.70	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 7 protein contact clashes; moderate strain Δ 26.4
T18 T18	186	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_251 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; 16 clashes; 1 protein clash; moderate strain Δ 29.6, geometry warning, and strain ΔE = 29.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 392.8 · logP 4.17 · TPSA 60.9	43.7	0.52	2.2225	-0.7817	4	29.58	392.8	4.17	60.9	2.601	0.43	0.69	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 29.6
T18 T18	187	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_191 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 27.4, geometry warning, and strain ΔE = 27.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 387.5 · logP 3.51 · TPSA 93.3	43.2	0.52	2.1484	-0.7879	5	27.44	387.5	3.51	93.3	2.332	0.58	0.51	0.68	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 27.4
T18 T18	188	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25066437 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 24.3, geometry warning, and strain ΔE = 24.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.5 · logP 3.11 · TPSA 76.7	45.4	0.56	1.5302	-0.7613	6	24.27	388.5	3.11	76.7	1.899	0.58	0.63	0.65	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 24.3
T18 T18	189	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18509801 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 32.2, geometry warning, and strain ΔE = 32.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.4 · logP 3.00 · TPSA 75.7	44.9	0.50	2.5223	-0.8289	2	32.17	368.4	3.00	75.7	2.121	0.58	0.43	0.77	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 32.2
T18 T18	190	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_132 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; 16 clashes; 1 protein clash; moderate strain Δ 23.8, geometry warning, and strain ΔE = 23.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 475.6 · logP 2.21 · TPSA 94.7	44.8	0.48	2.6620	-0.7519	4	23.81	475.6	2.21	94.7	3.050	0.58	0.65	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 23.8
T18 T18	191	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_82 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 22.5, geometry warning, and strain ΔE = 22.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 379.5 · logP 2.96 · TPSA 90.4	43.9	0.43	3.2136	-0.7986	4	22.50	379.5	2.96	90.4	2.975	0.58	0.68	0.63	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 22.5
T18 T18	192	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_407 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 24.7, geometry warning, and strain ΔE = 24.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.2 · logP 3.09 · TPSA 106.8	43.7	0.47	2.7729	-0.8813	2	24.70	364.2	3.09	106.8	3.347	0.58	0.49	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 24.7
T18 T18	193	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32046637 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 30.4, geometry warning, and strain ΔE = 30.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 444.9 · logP 5.10 · TPSA 84.5	41.8	0.52	1.7292	-0.6936	3	30.43	444.9	5.10	84.5	1.864	0.28	0.63	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 30.4
T18 T18	194	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_406 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 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 418.5 · logP 3.00 · TPSA 126.5	44.0	0.46	3.3462	-0.8601	2	26.55	418.5	3.00	126.5	3.653	0.52	0.61	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 26.5
T18 T18	195	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z13863770 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 51.1, geometry warning, and strain ΔE = 51.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 387.4 · logP 2.29 · TPSA 97.0	42.6	0.52	2.1179	-0.7550	3	51.05	387.4	2.29	97.0	2.857	0.62	0.44	0.78	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 51.1
T18 T18	196	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z135082068 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 22.6, geometry warning, and strain ΔE = 22.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 443.0 · logP 4.10 · TPSA 105.8	39.2	0.48	2.2980	-0.7436	6	22.62	443.0	4.10	105.8	2.778	0.36	0.68	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.6
T18 T18	197	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_188 Hydrophobic burial looks adequate: 24% exposed (5/21 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 22.8, geometry warning, and strain ΔE = 22.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.5 · logP 2.96 · TPSA 72.5	41.2	0.52	2.3267	-0.9183	5	22.80	340.5	2.96	72.5	3.659	0.62	0.43	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 22.8
T18 T18	198	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_109 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 379.8 · logP 2.83 · TPSA 113.2	45.8	0.36	4.0115	-0.8611	1	14.91	379.8	2.83	113.2	2.491	0.58	0.63	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T18 T18	199	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31453186 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; 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 440.9 · logP 3.21 · TPSA 75.7	42.0	0.41	3.2522	-0.7533	3	33.52	440.9	3.21	75.7	2.889	0.62	0.51	0.77	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 33.5
T18 T18	200	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_253 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 26.2, geometry warning, and strain ΔE = 26.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 357.8 · logP 3.58 · TPSA 61.7	46.6	0.50	2.3713	-0.8614	2	26.24	357.8	3.58	61.7	2.906	0.62	0.63	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 26.2

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.