Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

T. brucei TR · T16

T. brucei PDB 6RB5

Protein: Trypanothione reductase

Binding site: Dimer interface (site 2)

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

630

one best pose per ligand per target

Synth metric

SA score

direct SA metric

Absolute burial proxy

n_exposed

absolute exposed hydrophobic atoms, not fraction

Pareto front 1

non-dominated ligands across all selected targets

Burial source

FreeSASA 200

Proxy 0 · Missing 0

Metrics coverage

Done 200

Pending 0 · Failed 0 · Missing 0

Diversity shortlist

Novelty 0.45

High novelty 200 · Close analogs 0

New vs legacy top 50

Added 4 · Dropped 4

Stayed 196 of 200 legacy picks

T16

Native Front 1: 37

200 / 630 shortlisted

Best: OHD_Leishmania_350 · score 55.1

Pareto layers observed: 10

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

Diversity: novelty 0.45 · close analogs 0

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

Added: KB_chagas_78, OHD_Leishmania_61, Z56958950 · Dropped: OSA_Lib_227, OSA_Lib_3, OSA_Lib_74

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
T16 T16	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_350 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 5 protein contact 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 411.7 · logP -5.57 · TPSA 112.5	55.1	0.73	0.4305	-0.8425	0	23.36	411.7	-5.57	112.5	7.553	0.70	0.77	0.25	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 5 protein contact clashes; moderate strain Δ 23.4
T16 T16	2	1 Front 1 (non-dominated)	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; 3 protein clashes; moderate strain Δ 22.0, geometry warning, and strain ΔE = 22.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 298.3 · logP 0.82 · TPSA 120.8	53.7	0.63	2.9705	-1.4437	0	22.03	298.3	0.82	120.8	2.451	0.66	0.45	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 22.0
T16 T16	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45762216 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; 16 clashes; 1 protein contact clash; moderate strain Δ 21.9, geometry warning, and strain ΔE = 21.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 391.5 · logP 3.81 · TPSA 41.9	53.6	0.65	1.1228	-0.8263	0	21.94	391.5	3.81	41.9	2.815	0.55	0.70	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 16 clashes; 1 protein contact clash; moderate strain Δ 21.9
T16 T16	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_43 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 21.7, geometry warning, and strain ΔE = 21.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 1.83 · TPSA 100.3	53.6	0.63	1.6956	-1.0400	1	21.74	296.4	1.83	100.3	2.834	0.70	0.47	0.68	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 21.7
T16 T16	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2655 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 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 333.5 · logP 3.22 · TPSA 36.7	52.6	0.65	1.0669	-0.9087	1	15.02	333.5	3.22	36.7	3.299	0.62	0.51	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes
T16 T16	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_121 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 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 309.4 · logP 3.18 · TPSA 54.9	51.5	0.69	1.0510	-1.0574	3	9.25	309.4	3.18	54.9	1.908	0.62	0.31	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes
T16 T16	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0772 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; 8 clashes; 1 protein clash; moderate strain Δ 28.0, geometry warning, and strain ΔE = 28.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP -0.55 · TPSA 153.2	52.2	0.80	1.3724	-1.4469	0	27.98	280.3	-0.55	153.2	3.061	0.53	0.45	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 28.0
T16 T16	8	1 Front 1 (non-dominated)	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; 1 protein clash; moderate strain Δ 21.2 and strain ΔE = 21.2 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	50.6	0.46	2.3135	-0.7046	3	21.16	453.6	4.18	80.4	5.318	0.51	0.64	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 21.2
T16 T16	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_55 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 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 321.5 · logP 3.28 · TPSA 30.9	49.8	0.64	1.3240	-0.9612	2	15.90	321.5	3.28	30.9	4.806	0.65	0.46	0.92	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 4 protein contact clashes
T16 T16	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_975 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 313.4 · logP 4.92 · TPSA 37.9	49.5	0.62	1.7107	-1.0139	4	6.14	313.4	4.92	37.9	3.094	0.62	0.39	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T16 T16	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z62457426 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; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 392.3 · logP 5.51 · TPSA 58.0	50.1	0.66	1.3197	-0.9878	0	12.14	392.3	5.51	58.0	1.985	0.32	0.51	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T16 T16	12	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0823 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 24.9, geometry warning, and strain ΔE = 24.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP 0.02 · TPSA 150.0	54.3	0.67	1.9998	-1.2587	0	24.94	280.3	0.02	150.0	2.259	0.60	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; moderate strain Δ 24.9
T16 T16	13	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44089721 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 291.4 · logP 2.08 · TPSA 37.6	48.9	0.54	2.4452	-1.0863	1	8.48	291.4	2.08	37.6	3.756	0.73	0.27	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T16 T16	14	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1213671382 reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.3 · logP 3.05 · TPSA 90.9	48.9	0.69	1.9406	-1.2367	6	8.98	308.3	3.05	90.9	2.340	0.58	0.31	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T16 T16	15	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_102 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.4 · logP 1.57 · TPSA 50.9	48.0	0.66	1.4129	-1.0797	5	13.78	310.4	1.57	50.9	4.366	0.73	0.33	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T16 T16	16	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1310 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 308.3 · logP 1.95 · TPSA 80.0	49.8	0.58	1.9944	-1.0051	6	8.62	308.3	1.95	80.0	2.211	0.70	0.46	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T16 T16	17	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z123660746 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 20.9, 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 360.4 · logP 1.69 · TPSA 95.7	49.7	0.62	2.1061	-1.0685	5	20.91	360.4	1.69	95.7	1.798	0.73	0.32	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 20.9
T16 T16	18	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_217 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 309.4 · logP 1.57 · TPSA 95.2	47.4	0.30	4.4700	-0.9957	1	14.42	309.4	1.57	95.2	3.537	0.70	0.74	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes
T16 T16	19	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3158 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 17 clashes; 1 protein contact clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 463.5 · logP 7.09 · TPSA 48.5	47.6	0.59	1.3424	-0.6333	7	7.15	463.5	7.09	48.5	2.120	0.36	0.72	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein contact clash
T16 T16	20	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_67 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.3, geometry warning, and strain ΔE = 30.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.8 · logP 2.57 · TPSA 52.6	45.9	0.54	2.7348	-1.2739	3	30.29	264.8	2.57	52.6	2.882	0.76	0.38	0.89	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 30.3
T16 T16	21	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_172 well-buried hydrophobics, clean safety 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 364.5 · logP 1.34 · TPSA 30.3	46.3	0.42	3.1152	-0.8545	4	12.25	364.5	1.34	30.3	5.445	0.76	0.63	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T16 T16	22	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_326 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 362.5 · logP 2.96 · TPSA 45.9	45.2	0.50	2.7314	-0.9299	0	14.39	362.5	2.96	45.9	5.010	0.59	0.46	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash
T16 T16	23	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_90 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.5 · logP 3.81 · TPSA 30.9	48.2	0.65	1.3307	-0.9547	4	17.57	347.5	3.81	30.9	4.718	0.65	0.46	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes
T16 T16	24	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_6 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 426.6 · logP 3.13 · TPSA 8.9	44.7	0.47	2.7269	-0.7678	3	17.82	426.6	3.13	8.9	5.221	0.62	0.54	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T16 T16	25	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_204 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 431.4 · logP 4.84 · TPSA 24.7	44.3	0.54	2.2803	-0.8308	5	14.46	431.4	4.84	24.7	5.096	0.46	0.61	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T16 T16	26	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_169 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. 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 291.3 · logP 2.70 · TPSA 74.6	42.7	0.38	3.9393	-1.0577	7	4.89	291.3	2.70	74.6	2.040	0.73	0.32	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T16 T16	27	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56950529 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash, 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 380.4 · logP 3.93 · TPSA 31.4	43.1	0.55	2.2651	-0.9139	3	18.17	380.4	3.93	31.4	2.257	0.47	0.32	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 13 clashes; 1 protein clash
T16 T16	28	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_328 Hydrophobic burial looks adequate: 25% exposed (6/24 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.0 · logP 2.61 · TPSA 21.1	44.6	0.61	1.2960	-0.8432	6	14.09	383.0	2.61	21.1	5.793	0.65	0.46	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes
T16 T16	29	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_496 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.5 · logP 4.38 · TPSA 71.7	39.6	0.28	4.0781	-0.7097	2	11.26	419.5	4.38	71.7	3.566	0.40	0.59	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes
T16 T16	30	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_304 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.6 · logP 3.81 · TPSA 32.7	42.8	0.41	3.7637	-0.9021	2	17.69	398.6	3.81	32.7	4.936	0.62	0.43	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes
T16 T16	31	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC120 52% of hydrophobic surface appears solvent-exposed (12/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 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 346.4 · logP 4.31 · TPSA 46.1	40.5	0.65	1.3129	-0.9167	12	6.35	346.4	4.31	46.1	3.530	0.55	0.41	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes
T16 T16	32	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_214 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 431.5 · logP 3.80 · TPSA 21.1	43.5	0.44	3.2224	-0.8996	5	13.55	431.5	3.80	21.1	5.433	0.65	0.61	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T16 T16	33	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_379 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 362.6 · logP 2.49 · TPSA 21.1	45.1	0.45	2.6942	-0.8429	0	15.51	362.6	2.49	21.1	5.711	0.65	0.47	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein clash
T16 T16	34	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_10 clean safety profile Details Why selected: Some docking support, partial native-contact recall, 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 336.5 · logP 1.52 · TPSA 8.9	41.7	0.47	2.7421	-0.9090	10	13.00	336.5	1.52	8.9	5.449	0.76	0.56	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T16 T16	35	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_163 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.5 · logP 3.38 · TPSA 19.9	43.4	0.44	3.2130	-0.9066	4	14.75	347.5	3.38	19.9	4.897	0.65	0.47	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T16 T16	36	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC223 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 4 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.9 · logP 2.13 · TPSA 77.8	33.6	0.23	5.3484	-0.9012	9	17.10	404.9	2.13	77.8	3.011	0.55	0.41	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 4 protein clashes
T16 T16	37	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_317 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.5 · logP 3.65 · TPSA 19.9	40.9	0.33	3.9478	-0.8372	4	13.77	383.5	3.65	19.9	4.971	0.65	0.51	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T16 T16	38	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28597610 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 336.4 · logP 4.64 · TPSA 51.2	51.6	0.57	1.8092	-0.9460	1	13.62	336.4	4.64	51.2	2.275	0.62	0.51	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T16 T16	39	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_26 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 434.2 · logP 4.55 · TPSA 59.2	50.3	0.66	1.6352	-1.1616	3	15.41	434.2	4.55	59.2	2.985	0.43	0.77	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T16 T16	40	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_693 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein contact clashes; moderate strain Δ 21.9, geometry warning, and strain ΔE = 21.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 386.4 · logP 2.41 · TPSA 81.4	50.4	0.68	0.8300	-0.8687	4	21.89	386.4	2.41	81.4	3.446	0.58	0.59	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; moderate strain Δ 21.9
T16 T16	41	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30879667 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; 16 clashes; 4 protein contact clashes, 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 423.5 · logP 4.88 · TPSA 56.7	50.2	0.55	1.6832	-0.7225	1	19.69	423.5	4.88	56.7	2.045	0.43	0.68	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 4 protein contact clashes
T16 T16	42	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z69130143 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 311.4 · logP 2.66 · TPSA 71.1	50.7	0.60	2.0223	-1.0810	3	17.01	311.4	2.66	71.1	1.685	0.62	0.45	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T16 T16	43	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-35 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; 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 385.9 · logP 0.85 · TPSA 108.3	49.5	0.52	2.8940	-0.9973	3	32.80	385.9	0.85	108.3	2.936	0.70	0.68	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; high strain Δ 32.8
T16 T16	44	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, 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 426.5 · logP 3.61 · TPSA 94.5	48.1	0.40	2.9340	-0.7619	0	18.67	426.5	3.61	94.5	3.925	0.70	0.64	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein clash
T16 T16	45	2 Front 2	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; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 351.4 · logP 2.96 · TPSA 110.0	47.7	0.48	2.9966	-0.9832	0	17.39	351.4	2.96	110.0	3.231	0.55	0.52	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T16 T16	46	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45875055 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; 9 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 433.6 · logP 1.84 · TPSA 71.1	48.1	0.52	2.0159	-0.8118	1	16.50	433.6	1.84	71.1	2.193	0.67	0.41	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 9 protein contact clashes
T16 T16	47	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z133716394 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 20.3, geometry warning, and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.9 · logP 1.81 · TPSA 97.5	47.6	0.44	3.5612	-1.0715	1	20.33	374.9	1.81	97.5	1.870	0.73	0.31	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 20.3
T16 T16	48	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_98 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; high strain Δ 33.4, geometry warning, and strain ΔE = 33.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 370.5 · logP 1.83 · TPSA 114.1	47.2	0.56	1.7814	-0.8940	4	33.43	370.5	1.83	114.1	4.287	0.70	0.68	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; high strain Δ 33.4
T16 T16	49	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z226217786 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 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 380.4 · logP 0.43 · TPSA 101.5	46.8	0.45	2.8763	-0.8150	2	23.81	380.4	0.43	101.5	3.146	0.70	0.42	0.67	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 23.8
T16 T16	50	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_59 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 371.4 · logP 2.53 · TPSA 103.8	46.3	0.51	2.4465	-0.9056	2	14.70	371.4	2.53	103.8	2.915	0.58	0.36	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T16 T16	51	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0822 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; 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 281.3 · logP -0.26 · TPSA 144.0	52.1	0.64	2.0295	-1.2291	0	30.55	281.3	-0.26	144.0	2.358	0.60	0.46	0.61	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
T16 T16	52	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_11 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein contact clash; moderate strain Δ 28.1, geometry warning, and strain ΔE = 28.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 432.3 · logP 5.84 · TPSA 43.2	46.4	0.65	0.9895	-0.8322	2	28.11	432.3	5.84	43.2	3.334	0.28	0.64	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein contact clash; moderate strain Δ 28.1
T16 T16	53	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0406 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 20.5, 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 327.4 · logP 0.46 · TPSA 144.0	49.3	0.56	2.6108	-1.1193	0	20.46	327.4	0.46	144.0	2.569	0.53	0.58	0.36	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 20.5
T16 T16	54	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_56 Hydrophobic burial looks adequate: 32% exposed (6/19 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 20.8, geometry warning, and strain ΔE = 20.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 320.4 · logP 3.09 · TPSA 56.9	45.7	0.61	1.3468	-0.9536	6	20.78	320.4	3.09	56.9	3.335	0.62	0.52	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 20.8
T16 T16	55	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1541 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 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 329.4 · logP 3.29 · TPSA 57.8	45.0	0.41	3.4867	-0.9127	3	23.68	329.4	3.29	57.8	3.101	0.62	0.54	0.62	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 23.7
T16 T16	56	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29395256 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; high strain Δ 30.9, geometry warning, and strain ΔE = 30.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 3.79 · TPSA 57.8	45.5	0.62	1.7220	-1.0885	5	30.86	325.4	3.79	57.8	2.481	0.62	0.43	0.72	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 30.9
T16 T16	57	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_169 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash, 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 425.5 · logP 3.31 · TPSA 108.1	43.6	0.49	2.5260	-0.7877	9	18.37	425.5	3.31	108.1	2.209	0.58	0.58	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T16 T16	58	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0411 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 clashes; moderate strain Δ 21.6, geometry warning, and strain ΔE = 21.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 0.81 · TPSA 147.1	46.2	0.65	3.5532	-1.6167	4	21.57	313.4	0.81	147.1	2.745	0.53	0.42	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 21.6
T16 T16	59	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_78 41% of hydrophobic surface appears solvent-exposed (9/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 21.5, geometry warning, and strain ΔE = 21.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 382.9 · logP 2.88 · TPSA 39.3	42.7	0.66	0.9746	-0.8623	9	21.46	382.9	2.88	39.3	3.842	0.62	0.31	0.76	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 21.5
T16 T16	60	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0552 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; 3 protein clashes; moderate strain Δ 22.9, geometry warning, and strain ΔE = 22.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP 0.02 · TPSA 150.0	46.9	0.52	3.5904	-1.3189	0	22.87	280.3	0.02	150.0	2.351	0.53	0.45	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 22.9
T16 T16	61	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_39 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support 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 332.4 · logP 3.04 · TPSA 46.1	42.2	0.37	3.7000	-0.9452	1	13.17	332.4	3.04	46.1	3.155	0.62	0.25	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T16 T16	62	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_136 reasonable synthesis profile Details Why selected: Good docking score 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 375.5 · logP 3.05 · TPSA 72.9	42.6	0.58	1.6380	-0.9039	6	24.77	375.5	3.05	72.9	3.105	0.65	0.25	0.89	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 24.8
T16 T16	63	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1134 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 342.4 · logP 2.86 · TPSA 71.2	43.1	0.42	3.4571	-0.9268	5	16.31	342.4	2.86	71.2	3.087	0.62	0.43	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T16 T16	64	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46033750 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. 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 352.4 · logP 3.94 · TPSA 76.0	43.2	0.53	2.1492	-0.8864	9	16.73	352.4	3.94	76.0	2.395	0.73	0.29	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T16 T16	65	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_176 well-buried hydrophobics, clean safety 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 377.5 · logP 1.89 · TPSA 42.8	45.8	0.41	3.1793	-0.8417	4	12.68	377.5	1.89	42.8	4.997	0.76	0.61	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T16 T16	66	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_189 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 372.5 · logP 4.26 · TPSA 49.4	40.4	0.51	2.1156	-0.8181	8	12.44	372.5	4.26	49.4	2.334	0.43	0.45	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T16 T16	67	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_72 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 479.3 · logP 4.12 · TPSA 16.5	42.0	0.49	2.9072	-0.9619	2	13.05	479.3	4.12	16.5	4.821	0.32	0.61	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T16 T16	68	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-36 40% of hydrophobic surface appears solvent-exposed (8/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash; high strain Δ 38.1, geometry warning, and strain ΔE = 38.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.5 · logP -0.90 · TPSA 83.7	40.4	0.54	2.7893	-1.0106	8	38.09	350.5	-0.90	83.7	5.080	0.70	0.45	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; high strain Δ 38.1
T16 T16	69	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56765438 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.3 · logP 3.45 · TPSA 87.6	39.0	0.35	4.1717	-0.9922	8	12.46	324.3	3.45	87.6	2.842	0.58	0.46	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T16 T16	70	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_323 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 390.4 · logP 4.15 · TPSA 19.9	41.2	0.42	3.2288	-0.8884	2	13.48	390.4	4.15	19.9	4.765	0.46	0.47	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T16 T16	71	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_52 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.6 · logP 4.20 · TPSA 30.9	48.0	0.63	1.6013	-0.9598	0	17.87	361.6	4.20	30.9	4.703	0.46	0.45	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 5 protein contact clashes
T16 T16	72	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_206 45% of hydrophobic surface appears solvent-exposed (10/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.4 · logP 3.43 · TPSA 33.5	40.1	0.48	2.7556	-0.9070	10	11.53	404.4	3.43	33.5	4.744	0.65	0.52	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T16 T16	73	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56071437 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 3 protein contact 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 500.5 · logP 5.50 · TPSA 87.3	37.1	0.63	1.3105	-0.7543	8	23.45	500.5	5.50	87.3	2.274	0.08	0.57	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 23.4
T16 T16	74	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_167 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 430.4 · logP 4.82 · TPSA 16.5	40.9	0.45	3.1734	-0.9017	5	13.44	430.4	4.82	16.5	4.989	0.46	0.61	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T16 T16	75	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_168 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 417.4 · logP 3.41 · TPSA 21.1	45.9	0.55	2.2641	-1.0115	0	17.41	417.4	3.41	21.1	5.791	0.65	0.45	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T16 T16	76	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_150 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.5 · logP 2.10 · TPSA 21.1	45.6	0.51	2.2203	-0.9558	0	16.85	348.5	2.10	21.1	5.768	0.65	0.47	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T16 T16	77	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_169 45% of hydrophobic surface appears solvent-exposed (10/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 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 391.4 · logP 2.87 · TPSA 21.1	39.6	0.46	2.9936	-0.9269	10	12.02	391.4	2.87	21.1	5.231	0.65	0.54	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T16 T16	78	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_321 Hydrophobic burial looks adequate: 24% exposed (6/25 atoms). No penalty flagged. 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 430.4 · logP 5.07 · TPSA 19.9	40.5	0.59	1.5886	-0.8291	6	14.81	430.4	5.07	19.9	4.655	0.35	0.46	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes
T16 T16	79	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_160 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 382.0 · logP 4.03 · TPSA 19.9	40.9	0.44	2.9742	-0.8560	4	14.74	382.0	4.03	19.9	4.929	0.46	0.56	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T16 T16	80	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_27 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 528.2 · logP 4.23 · TPSA 59.2	35.7	0.52	2.7068	-1.0334	12	6.72	528.2	4.23	59.2	3.171	0.28	0.56	0.33	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T16 T16	81	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_27 Hydrophobic burial looks adequate: 25% exposed (6/24 atoms). No penalty flagged. 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 417.4 · logP 3.41 · TPSA 21.1	41.2	0.48	2.5499	-0.8571	6	14.82	417.4	3.41	21.1	5.484	0.65	0.46	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T16 T16	82	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_322 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.4 · logP 4.68 · TPSA 19.9	40.7	0.47	2.9193	-0.9044	4	14.77	416.4	4.68	19.9	4.985	0.46	0.47	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T16 T16	83	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_233 clean safety profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 23.7, geometry warning, and strain ΔE = 23.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 377.6 · logP 1.25 · TPSA 24.3	36.9	0.42	3.1399	-0.8445	13	23.71	377.6	1.25	24.3	5.406	0.76	0.63	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 23.7
T16 T16	84	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_75 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 430.4 · logP 4.82 · TPSA 16.5	39.6	0.48	2.5169	-0.8032	5	15.49	430.4	4.82	16.5	4.989	0.46	0.45	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T16 T16	85	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_159 Hydrophobic burial looks adequate: 24% exposed (6/25 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 11 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 430.4 · logP 5.07 · TPSA 19.9	37.6	0.49	2.3642	-0.7831	6	15.35	430.4	5.07	19.9	4.633	0.35	0.46	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 11 protein contact clashes
T16 T16	86	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_39 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; 4 protein contact clashes; moderate strain Δ 26.3, geometry warning, and strain ΔE = 26.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.8 · logP 3.66 · TPSA 100.9	53.0	0.62	1.2580	-0.8679	0	26.26	376.8	3.66	100.9	2.634	0.58	0.65	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 26.3
T16 T16	87	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44831334 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; 5 protein contact 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 374.4 · logP 3.31 · TPSA 106.3	50.2	0.58	1.6489	-0.8307	3	26.53	374.4	3.31	106.3	2.214	0.55	0.65	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 26.5
T16 T16	88	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_12 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.3, geometry warning, and strain ΔE = 31.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.4 · logP 3.68 · TPSA 64.8	46.8	0.49	2.5080	-0.9189	2	31.27	328.4	3.68	64.8	3.488	0.62	0.65	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.3
T16 T16	89	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_66 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 490.0 · logP 3.32 · TPSA 102.1	46.0	0.59	1.1027	-0.6698	5	17.59	490.0	3.32	102.1	3.404	0.44	0.68	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes
T16 T16	90	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_148 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; 2 protein contact clashes; moderate strain Δ 21.1, geometry warning, and strain ΔE = 21.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 463.6 · logP 4.06 · TPSA 69.7	45.7	0.63	1.1010	-0.7823	4	21.05	463.6	4.06	69.7	1.960	0.28	0.60	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 21.1
T16 T16	91	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z24132888 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash, 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 437.9 · logP 4.68 · TPSA 110.5	44.3	0.46	2.5427	-0.7727	2	18.57	437.9	4.68	110.5	2.454	0.40	0.57	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash
T16 T16	92	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_93 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; 5 protein contact clashes; high strain Δ 36.8, geometry warning, and strain ΔE = 36.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.4 · logP 3.55 · TPSA 74.2	44.1	0.60	1.2500	-0.8968	4	36.82	361.4	3.55	74.2	2.708	0.62	0.41	0.74	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 36.8
T16 T16	93	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56920485 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 28.1, geometry warning, and strain ΔE = 28.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 1.17 · TPSA 92.0	43.2	0.34	4.2218	-0.9640	4	28.10	348.4	1.17	92.0	3.762	0.70	0.63	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 28.1
T16 T16	94	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_8 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 469.6 · logP 1.01 · TPSA 72.0	43.3	0.41	2.8124	-0.7080	3	18.18	469.6	1.01	72.0	4.841	0.66	0.52	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T16 T16	95	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_119 well-buried hydrophobics Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.5 · logP 2.11 · TPSA 65.5	43.7	0.56	1.8147	-0.9644	4	18.07	343.5	2.11	65.5	3.696	0.62	0.33	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T16 T16	96	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z87656593 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 24.5, geometry warning, and strain ΔE = 24.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 421.5 · logP 2.13 · TPSA 109.6	44.6	0.57	2.0832	-0.9348	4	24.46	421.5	2.13	109.6	2.563	0.58	0.31	0.77	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 24.5
T16 T16	97	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_28 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 4 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 422.6 · logP 3.87 · TPSA 21.1	45.3	0.52	1.8550	-0.7389	5	20.99	422.6	3.87	21.1	5.014	0.62	0.70	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 4 protein contact clashes; moderate strain Δ 21.0
T16 T16	98	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	GemmaOHDUnisi_36 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 385.4 · logP 4.86 · TPSA 82.7	43.0	0.43	3.1272	-0.8692	6	13.98	385.4	4.86	82.7	2.457	0.51	0.62	0.35	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T16 T16	99	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_97 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes; 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 411.5 · logP 3.53 · TPSA 94.5	44.8	0.30	4.1587	-0.8476	0	23.42	411.5	3.53	94.5	3.083	0.55	0.77	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 23.4
T16 T16	100	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2876 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 27.8, geometry warning, and strain ΔE = 27.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.3 · logP 0.54 · TPSA 97.1	44.4	0.46	3.7732	-1.2365	2	27.85	270.3	0.54	97.1	2.514	0.67	0.45	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 27.8
T16 T16	101	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_128 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 25.7, geometry warning, and strain ΔE = 25.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.4 · logP 2.93 · TPSA 86.0	42.3	0.39	3.9238	-1.1556	3	25.70	299.4	2.93	86.0	2.344	0.70	0.39	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 25.7
T16 T16	102	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_44 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 28.9, geometry warning, and strain ΔE = 28.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.5 · logP 3.29 · TPSA 64.9	43.1	0.48	2.6303	-0.7899	6	28.91	404.5	3.29	64.9	3.195	0.58	0.57	0.50	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 28.9
T16 T16	103	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_303 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 398.6 · logP 3.42 · TPSA 29.4	44.3	0.47	2.7174	-0.8372	1	17.05	398.6	3.42	29.4	5.146	0.62	0.42	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T16 T16	104	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30953926 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.3, geometry warning, and strain ΔE = 31.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 405.5 · logP 3.24 · TPSA 69.7	41.7	0.49	2.6007	-0.8267	9	31.30	405.5	3.24	69.7	2.070	0.65	0.45	0.83	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 31.3
T16 T16	105	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_60 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 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 344.4 · logP 3.08 · TPSA 73.4	41.7	0.47	2.9145	-0.9472	4	26.22	344.4	3.08	73.4	4.515	0.62	0.43	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 26.2
T16 T16	106	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1675 38% of hydrophobic surface appears solvent-exposed (10/26 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; 16 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 442.5 · logP 1.63 · TPSA 70.8	40.8	0.43	2.7559	-0.7353	10	21.42	442.5	1.63	70.8	3.615	0.73	0.57	0.67	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 21.4
T16 T16	107	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0959 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 28.7, geometry warning, and strain ΔE = 28.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.5 · logP 2.03 · TPSA 144.0	44.1	0.43	3.3870	-0.9248	0	28.75	403.5	2.03	144.0	2.431	0.39	0.73	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 28.7
T16 T16	108	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31413736 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 25.0, geometry warning, and strain ΔE = 25.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 389.8 · logP 0.89 · TPSA 149.4	41.5	0.31	4.4157	-1.0012	1	25.01	389.8	0.89	149.4	1.905	0.63	0.31	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 25.0
T16 T16	109	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_37 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 454.6 · logP 5.31 · TPSA 70.5	40.3	0.50	2.3107	-0.7612	4	16.60	454.6	5.31	70.5	3.044	0.17	0.65	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T16 T16	110	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0409 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.0, geometry warning, and strain ΔE = 25.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 0.40 · TPSA 146.9	47.1	0.62	2.9517	-1.4334	0	24.99	313.4	0.40	146.9	2.609	0.53	0.38	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.0
T16 T16	111	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0562 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 0.40 · TPSA 153.1	41.7	0.42	3.5855	-1.0463	6	17.01	322.4	0.40	153.1	2.214	0.60	0.39	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T16 T16	112	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC234 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 25.7, geometry warning, and strain ΔE = 25.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 371.5 · logP 1.99 · TPSA 83.8	42.0	0.43	3.2898	-0.8873	8	25.66	371.5	1.99	83.8	2.896	0.70	0.49	0.72	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 25.7
T16 T16	113	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC232 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; 2 protein clashes; high strain Δ 49.5, geometry warning, and strain ΔE = 49.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 1.49 · TPSA 87.0	44.6	0.40	3.5727	-0.9089	1	49.52	400.5	1.49	87.0	3.022	0.66	0.65	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 2 protein clashes; high strain Δ 49.5
T16 T16	114	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_89 Hydrophobic burial looks adequate: 34% exposed (10/29 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 2 protein contact clashes; moderate strain Δ 29.4, geometry warning, and strain ΔE = 29.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 461.7 · logP 1.98 · TPSA 40.0	39.1	0.53	1.4862	-0.6935	10	29.44	461.7	1.98	40.0	4.956	0.70	0.51	0.69	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 29.4
T16 T16	115	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0566 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; 3 protein clashes; moderate strain Δ 20.4, geometry warning, and strain ΔE = 20.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP 0.02 · TPSA 150.0	43.2	0.44	3.8197	-1.2694	0	20.39	280.3	0.02	150.0	2.318	0.53	0.42	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 20.4
T16 T16	116	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_132 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 474.6 · logP 3.63 · TPSA 93.5	44.9	0.44	2.6804	-0.7117	3	18.14	474.6	3.63	93.5	2.097	0.44	0.64	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T16 T16	117	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_211 Hydrophobic burial looks adequate: 30% exposed (7/23 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 41.7, geometry warning, and strain ΔE = 41.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.5 · logP 2.76 · TPSA 60.6	35.8	0.47	2.2474	-0.8204	7	41.70	375.5	2.76	60.6	3.792	0.65	0.31	0.87	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 41.7
T16 T16	118	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY1004 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; 3 protein clashes; moderate strain Δ 28.7, geometry warning, and strain ΔE = 28.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 312.4 · logP 0.87 · TPSA 117.9	44.1	0.42	3.9041	-1.1400	5	28.73	312.4	0.87	117.9	2.415	0.73	0.42	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 28.7
T16 T16	119	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_153 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.4 · logP 4.39 · TPSA 37.0	40.0	0.39	3.4238	-0.8687	2	13.60	404.4	4.39	37.0	4.799	0.46	0.45	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes
T16 T16	120	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_175 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. 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 403.5 · logP 2.84 · TPSA 122.0	36.4	0.33	3.9618	-0.7911	11	14.63	403.5	2.84	122.0	3.548	0.52	0.68	0.38	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T16 T16	121	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_157 Hydrophobic burial looks adequate: 22% exposed (6/27 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 25.5, geometry warning, and strain ΔE = 25.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 422.6 · logP 3.55 · TPSA 43.1	41.4	0.42	3.0000	-0.7362	6	25.52	422.6	3.55	43.1	4.999	0.65	0.57	0.77	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 25.5
T16 T16	122	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_4 40% of hydrophobic surface appears solvent-exposed (12/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 31.5, geometry warning, and strain ΔE = 31.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 445.7 · logP 2.52 · TPSA 12.1	38.0	0.61	1.1134	-0.7376	12	31.49	445.7	2.52	12.1	5.619	0.62	0.52	0.70	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 31.5
T16 T16	123	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_118 45% of hydrophobic surface appears solvent-exposed (10/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 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 390.4 · logP 3.90 · TPSA 16.5	40.8	0.47	2.9318	-0.9339	10	12.76	390.4	3.90	16.5	4.721	0.65	0.61	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T16 T16	124	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_260 Hydrophobic burial looks adequate: 32% exposed (9/28 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; high strain Δ 46.9, geometry warning, and strain ΔE = 46.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.7 · logP 1.84 · TPSA 12.1	36.6	0.45	2.3441	-0.7519	9	46.92	419.7	1.84	12.1	5.566	0.73	0.64	0.73	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 46.9
T16 T16	125	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_71 well-buried hydrophobics, clean safety profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 24.6, geometry warning, and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 382.5 · logP 1.58 · TPSA 39.5	40.1	0.37	3.5807	-0.8772	4	24.62	382.5	1.58	39.5	5.082	0.76	0.37	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 24.6
T16 T16	126	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_272 Hydrophobic burial looks adequate: 29% exposed (8/28 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 22.4, geometry warning, and strain ΔE = 22.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 434.7 · logP 0.65 · TPSA 24.2	37.5	0.38	3.6418	-0.7752	8	22.39	434.7	0.65	24.2	5.981	0.73	0.45	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 22.4
T16 T16	127	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_330 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes, geometry warning, and strain ΔE = 18.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 417.4 · logP 3.41 · TPSA 21.1	39.3	0.28	4.1216	-0.8692	0	18.06	417.4	3.41	21.1	5.547	0.65	0.47	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes
T16 T16	128	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_382 Hydrophobic burial looks adequate: 24% exposed (6/25 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 362.5 · logP 3.54 · TPSA 24.7	40.1	0.39	3.4035	-0.8650	6	16.68	362.5	3.54	24.7	5.286	0.65	0.52	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes
T16 T16	129	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-42 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; high strain Δ 35.8, geometry warning, and strain ΔE = 35.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.5 · logP -0.59 · TPSA 83.7	41.2	0.35	4.2657	-0.9644	1	35.78	364.5	-0.59	83.7	5.083	0.70	0.45	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; high strain Δ 35.8
T16 T16	130	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_12 52% of hydrophobic surface appears solvent-exposed (13/25 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; 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 431.5 · logP 3.36 · TPSA 8.9	37.0	0.46	3.0180	-0.8801	13	13.10	431.5	3.36	8.9	5.721	0.65	0.61	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T16 T16	131	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_378 50% of hydrophobic surface appears solvent-exposed (13/26 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; 13 clashes; 2 protein clashes; moderate strain Δ 25.4, geometry warning, and strain ΔE = 25.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 408.6 · logP 1.45 · TPSA 35.2	35.5	0.40	3.3584	-0.7807	13	25.42	408.6	1.45	35.2	5.435	0.73	0.56	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 25.4
T16 T16	132	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_238 45% of hydrophobic surface appears solvent-exposed (13/29 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 27.8, geometry warning, and strain ΔE = 27.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 431.7 · logP 2.38 · TPSA 20.9	34.9	0.55	1.6024	-0.7128	13	27.80	431.7	2.38	20.9	6.188	0.62	0.46	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 27.8
T16 T16	133	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_186 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 18 clashes; 5 protein contact clashes; moderate strain Δ 23.7, geometry warning, and strain ΔE = 23.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 502.7 · logP 1.49 · TPSA 41.2	32.3	0.44	2.1525	-0.6296	17	23.73	502.7	1.49	41.2	5.817	0.70	0.68	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 5 protein contact clashes; moderate strain Δ 23.7
T16 T16	134	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_54 clean safety profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 23.3, geometry warning, and strain ΔE = 23.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 406.6 · logP 1.94 · TPSA 58.4	31.9	0.24	4.6481	-0.8213	11	23.26	406.6	1.94	58.4	5.458	0.76	0.50	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 23.3
T16 T16	135	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_67 50% of hydrophobic surface appears solvent-exposed (12/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 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 485.3 · logP 5.74 · TPSA 16.5	30.6	0.48	3.0185	-0.9089	12	14.56	485.3	5.74	16.5	5.157	0.20	0.61	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T16 T16	136	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56850314 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; moderate strain Δ 27.9, geometry warning, and strain ΔE = 27.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 349.4 · logP 4.30 · TPSA 78.3	48.8	0.58	1.8738	-0.9532	1	27.87	349.4	4.30	78.3	2.944	0.58	0.51	0.51	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 27.9
T16 T16	137	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_83 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 21.9, geometry warning, and strain ΔE = 21.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 0.72 · TPSA 103.1	46.4	0.40	3.8564	-1.0361	4	21.86	325.4	0.72	103.1	3.918	0.66	0.80	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 21.9
T16 T16	138	4 Front 4	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; 6 clashes; 3 protein 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 310.4 · logP 3.20 · TPSA 70.7	44.2	0.46	3.1496	-1.0633	4	23.94	310.4	3.20	70.7	2.071	0.62	0.42	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 23.9
T16 T16	139	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56911531 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; high strain Δ 31.5, geometry warning, and strain ΔE = 31.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 2.81 · TPSA 90.3	46.2	0.60	2.2557	-1.1221	4	31.53	347.4	2.81	90.3	2.994	0.58	0.51	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; high strain Δ 31.5
T16 T16	140	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_3 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 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 454.0 · logP 3.29 · TPSA 73.5	43.5	0.48	2.5340	-0.8038	3	26.51	454.0	3.29	73.5	2.880	0.44	0.62	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 26.5
T16 T16	141	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57325700 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; 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 343.4 · logP 4.54 · TPSA 59.4	44.3	0.44	2.9988	-0.8853	4	23.93	343.4	4.54	59.4	2.830	0.62	0.51	0.57	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 23.9
T16 T16	142	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1575277625 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; 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 421.4 · logP 1.63 · TPSA 118.4	42.3	0.38	3.6100	-0.8888	2	32.11	421.4	1.63	118.4	3.394	0.58	0.54	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; high strain Δ 32.1
T16 T16	143	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_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; 13 clashes; 4 protein contact clashes; moderate strain Δ 27.2, geometry warning, and strain ΔE = 27.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.8 · logP 4.40 · TPSA 88.0	49.2	0.60	1.3669	-0.8423	0	27.19	393.8	4.40	88.0	2.507	0.40	0.65	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 27.2
T16 T16	144	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z48973074 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 423.3 · logP 5.23 · TPSA 52.6	40.6	0.45	2.6373	-0.8652	1	18.90	423.3	5.23	52.6	2.676	0.32	0.45	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash
T16 T16	145	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56771875 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 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 361.8 · logP 2.94 · TPSA 89.0	41.0	0.42	3.6181	-1.0136	5	22.85	361.8	2.94	89.0	2.149	0.58	0.31	0.72	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 22.8
T16 T16	146	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_17 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein 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 400.5 · logP 1.13 · TPSA 123.8	40.0	0.24	4.4216	-0.8294	0	26.60	400.5	1.13	123.8	3.166	0.63	0.48	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 26.6
T16 T16	147	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0616 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 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 423.5 · logP 2.15 · TPSA 147.0	43.1	0.38	3.6842	-0.8867	2	23.94	423.5	2.15	147.0	2.658	0.45	0.65	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 23.9
T16 T16	148	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29324102 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; high strain Δ 35.0, geometry warning, and strain ΔE = 35.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 2.55 · TPSA 82.6	44.1	0.56	2.0333	-0.8827	7	34.98	394.5	2.55	82.6	2.279	0.62	0.46	0.84	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 35.0
T16 T16	149	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1741977105 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 11 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 379.5 · logP 4.36 · TPSA 38.8	38.0	0.40	2.9896	-0.8337	3	20.11	379.5	4.36	38.8	2.677	0.43	0.32	0.75	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 20.1
T16 T16	150	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0976 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; high strain Δ 30.1, geometry warning, and strain ΔE = 30.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.5 · logP 2.45 · TPSA 117.9	46.4	0.35	3.7336	-0.8904	0	30.10	388.5	2.45	117.9	2.252	0.58	0.70	0.44	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 30.1
T16 T16	151	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56174642 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; 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 329.4 · logP 3.35 · TPSA 72.2	43.9	0.44	2.9944	-0.9612	1	26.73	329.4	3.35	72.2	3.663	0.62	0.47	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 26.7
T16 T16	152	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0555 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; high strain Δ 31.1, geometry warning, and strain ΔE = 31.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.3 · logP -0.68 · TPSA 170.0	45.6	0.56	3.2560	-1.3584	0	31.13	296.3	-0.68	170.0	2.520	0.53	0.42	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes; high strain Δ 31.1
T16 T16	153	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0565 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; 3 protein 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 281.3 · logP 0.15 · TPSA 144.2	43.8	0.48	3.6275	-1.2811	0	30.41	281.3	0.15	144.2	2.469	0.53	0.45	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes; high strain Δ 30.4
T16 T16	154	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_265 Hydrophobic burial looks adequate: 32% exposed (10/31 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 24.0, geometry warning, and strain ΔE = 24.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 472.7 · logP 3.71 · TPSA 28.0	38.4	0.54	1.6160	-0.6824	10	23.98	472.7	3.71	28.0	5.335	0.50	0.64	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 24.0
T16 T16	155	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0615 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 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 417.5 · logP 2.07 · TPSA 144.0	42.2	0.40	3.3687	-0.8520	1	25.15	417.5	2.07	144.0	2.457	0.39	0.73	0.26	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.1
T16 T16	156	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_316 Hydrophobic burial looks adequate: 28% exposed (8/29 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 427.6 · logP 2.76 · TPSA 44.1	40.6	0.51	2.2052	-0.8035	8	19.79	427.6	2.76	44.1	5.217	0.62	0.57	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T16 T16	157	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_205 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 17 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 430.4 · logP 4.92 · TPSA 37.0	38.3	0.41	3.2337	-0.8337	4	22.35	430.4	4.92	37.0	5.091	0.46	0.52	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 22.4
T16 T16	158	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_25 42% of hydrophobic surface appears solvent-exposed (10/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 349.5 · logP 3.21 · TPSA 16.5	40.4	0.46	2.9479	-0.9097	10	13.45	349.5	3.21	16.5	4.694	0.65	0.61	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T16 T16	159	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_281 Hydrophobic burial looks adequate: 32% exposed (9/28 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 24.3, geometry warning, and strain ΔE = 24.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.6 · logP 3.31 · TPSA 19.7	35.1	0.40	3.2625	-0.7519	9	24.34	418.6	3.31	19.7	5.545	0.62	0.42	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 24.3
T16 T16	160	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_384 Hydrophobic burial looks adequate: 25% exposed (6/24 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.5 · logP 2.38 · TPSA 33.9	39.1	0.38	3.6080	-0.8988	6	16.68	364.5	2.38	33.9	5.328	0.65	0.52	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 2 protein clashes
T16 T16	161	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC230 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; high strain Δ 36.5, geometry warning, and strain ΔE = 36.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 387.5 · logP -0.32 · TPSA 88.2	39.4	0.31	3.8948	-0.8673	2	36.46	387.5	-0.32	88.2	4.278	0.70	0.52	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; high strain Δ 36.5
T16 T16	162	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_9 Hydrophobic burial looks adequate: 29% exposed (8/28 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes; high strain Δ 37.4, geometry warning, and strain ΔE = 37.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.7 · logP 1.98 · TPSA 12.1	37.9	0.39	3.4089	-0.8155	8	37.37	419.7	1.98	12.1	5.383	0.73	0.61	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; high strain Δ 37.4
T16 T16	163	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_254 39% of hydrophobic surface appears solvent-exposed (12/31 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 29.5, geometry warning, and strain ΔE = 29.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 459.7 · logP 2.77 · TPSA 12.1	36.6	0.60	0.9934	-0.6714	12	29.51	459.7	2.77	12.1	5.733	0.58	0.47	0.68	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 29.5
T16 T16	164	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_119 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.5 · logP 4.01 · TPSA 37.0	37.1	0.35	3.6874	-0.8257	5	15.02	375.5	4.01	37.0	5.008	0.46	0.52	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes
T16 T16	165	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_225 42% of hydrophobic surface appears solvent-exposed (14/33 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; 16 clashes; 5 protein contact clashes; high strain Δ 33.0, geometry warning, and strain ΔE = 33.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 517.8 · logP 1.21 · TPSA 18.6	35.7	0.52	1.8768	-0.6814	14	33.00	517.8	1.21	18.6	5.597	0.70	0.62	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 33.0
T16 T16	166	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_36 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 8 protein contact clashes, 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 538.3 · logP 6.38 · TPSA 48.2	34.2	0.57	1.8291	-0.9011	11	18.82	538.3	6.38	48.2	3.157	0.07	0.77	0.22	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes
T16 T16	167	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_7 52% of hydrophobic surface appears solvent-exposed (13/25 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; 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 362.6 · logP 2.05 · TPSA 8.9	36.5	0.43	3.0355	-0.8600	13	13.44	362.6	2.05	8.9	5.698	0.65	0.63	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T16 T16	168	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_230 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; high strain Δ 39.7, geometry warning, and strain ΔE = 39.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 475.7 · logP 0.25 · TPSA 16.6	37.0	0.47	2.2462	-0.6756	10	39.66	475.7	0.25	16.6	6.579	0.70	0.65	0.55	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 39.7
T16 T16	169	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_264 45% of hydrophobic surface appears solvent-exposed (14/31 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; 16 clashes; 1 protein clash; moderate strain Δ 26.5, geometry warning, and strain ΔE = 26.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 488.7 · logP 1.05 · TPSA 32.4	32.0	0.41	2.7215	-0.6596	14	26.48	488.7	1.05	32.4	6.033	0.73	0.46	0.66	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 26.5
T16 T16	170	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_209 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 430.4 · logP 4.92 · TPSA 37.0	35.4	0.29	4.4785	-0.8658	4	14.58	430.4	4.92	37.0	5.091	0.46	0.48	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein clashes
T16 T16	171	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_50 47% of hydrophobic surface appears solvent-exposed (15/32 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; 16 clashes; 3 protein clashes; moderate strain Δ 27.5, geometry warning, and strain ΔE = 27.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 502.7 · logP 1.49 · TPSA 41.2	28.0	0.23	4.7112	-0.6843	15	27.52	502.7	1.49	41.2	5.801	0.70	0.59	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 3 protein clashes; moderate strain Δ 27.5
T16 T16	172	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_22 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 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 418.5 · logP 1.60 · TPSA 126.5	42.1	0.37	3.2911	-0.7589	5	24.71	418.5	1.60	126.5	3.557	0.63	0.65	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 24.7
T16 T16	173	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56890899 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; 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 418.5 · logP 4.07 · TPSA 84.8	40.9	0.45	2.6360	-0.7642	1	32.80	418.5	4.07	84.8	2.288	0.36	0.41	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; high strain Δ 32.8
T16 T16	174	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_68 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 21.7, geometry warning, and strain ΔE = 21.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 387.5 · logP 3.51 · TPSA 93.3	40.9	0.41	3.5108	-0.9432	7	21.69	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; 10 clashes; 2 protein clashes; moderate strain Δ 21.7
T16 T16	175	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_66 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 26.9, geometry warning, and strain ΔE = 26.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 458.5 · logP 3.20 · TPSA 65.5	39.8	0.43	2.6868	-0.7274	8	26.85	458.5	3.20	65.5	2.663	0.44	0.77	0.59	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 26.9
T16 T16	176	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_85 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 3 clashes; 2 protein clashes; moderate strain Δ 26.8, geometry warning, and strain ΔE = 26.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.4 · logP 3.05 · TPSA 62.5	39.1	0.51	2.6602	-1.0372	8	26.82	328.4	3.05	62.5	2.788	0.62	0.32	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; moderate strain Δ 26.8
T16 T16	177	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK219 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 20.5, geometry warning, and strain ΔE = 20.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 437.5 · logP 4.28 · TPSA 100.6	37.6	0.49	1.8299	-0.7197	11	20.54	437.5	4.28	100.6	3.480	0.48	0.68	0.50	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 20.5
T16 T16	178	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_404 40% of hydrophobic surface appears solvent-exposed (12/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 25.6 and strain ΔE = 25.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 466.7 · logP 6.30 · TPSA 63.6	36.3	0.44	2.2884	-0.6788	12	25.61	466.7	6.30	63.6	5.379	0.40	0.38	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 25.6
T16 T16	179	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z219578626 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 37.0, geometry warning, and strain ΔE = 37.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.8 · logP 3.84 · TPSA 66.9	38.2	0.48	2.3936	-0.7964	6	36.98	428.8	3.84	66.9	2.341	0.50	0.33	0.79	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 37.0
T16 T16	180	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0625 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 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 403.5 · logP 2.03 · TPSA 144.0	41.7	0.39	3.4110	-0.8552	1	32.15	403.5	2.03	144.0	2.418	0.39	0.73	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 2 protein clashes; high strain Δ 32.1
T16 T16	181	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_292 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 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 460.0 · logP 4.64 · TPSA 46.8	35.5	0.51	1.5663	-0.6930	10	25.25	460.0	4.64	46.8	3.492	0.28	0.70	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes; moderate strain Δ 25.3
T16 T16	182	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_34 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; high strain Δ 46.3, geometry warning, and strain ΔE = 46.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.3 · logP 0.51 · TPSA 136.4	34.5	0.38	3.6819	-1.1311	4	46.28	313.3	0.51	136.4	3.635	0.66	0.32	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; high strain Δ 46.3
T16 T16	183	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_48 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.3, geometry warning, and strain ΔE = 31.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 579.3 · logP 6.35 · TPSA 77.8	37.3	0.48	2.0763	-0.7662	4	31.27	579.3	6.35	77.8	2.749	0.07	0.81	0.22	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 31.3
T16 T16	184	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC235 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; high strain Δ 46.3, geometry warning, and strain ΔE = 46.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.5 · logP 2.38 · TPSA 83.8	42.6	0.40	3.5662	-0.9636	1	46.26	385.5	2.38	83.8	2.905	0.58	0.64	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; high strain Δ 46.3
T16 T16	185	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_232 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 20 clashes; 8 protein contact clashes; high strain Δ 37.9, geometry warning, and strain ΔE = 37.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 531.8 · logP 0.74 · TPSA 35.7	35.8	0.36	2.8473	-0.5965	9	37.94	531.8	0.74	35.7	5.556	0.70	0.70	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 20 clashes; 8 protein contact clashes; high strain Δ 37.9
T16 T16	186	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_151 50% of hydrophobic surface appears solvent-exposed (12/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 430.4 · logP 3.96 · TPSA 33.5	37.4	0.43	3.1002	-0.8679	12	12.34	430.4	3.96	33.5	5.042	0.65	0.59	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T16 T16	187	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_88 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 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 489.7 · logP 4.72 · TPSA 67.6	35.4	0.38	3.4536	-0.7045	4	28.57	489.7	4.72	67.6	4.789	0.28	0.62	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 28.6
T16 T16	188	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0950 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes; high strain Δ 55.7, geometry warning, and strain ΔE = 55.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 448.5 · logP 2.29 · TPSA 158.3	37.5	0.22	4.8425	-0.7789	1	55.65	448.5	2.29	158.3	2.828	0.45	0.80	0.23	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes; high strain Δ 55.7
T16 T16	189	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56795021 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 4 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 333.4 · logP 3.25 · TPSA 85.3	33.5	0.18	5.3821	-0.9071	5	26.50	333.4	3.25	85.3	3.864	0.58	0.46	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 4 protein clashes; moderate strain Δ 26.5
T16 T16	190	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0624 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes; high strain Δ 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 395.5 · logP 2.16 · TPSA 144.0	37.1	0.25	4.6048	-0.8721	0	34.18	395.5	2.16	144.0	2.694	0.42	0.65	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 3 protein clashes; high strain Δ 34.2
T16 T16	191	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_38 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes, 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 530.3 · logP 6.13 · TPSA 48.2	35.9	0.44	2.9645	-0.8995	4	19.97	530.3	6.13	48.2	3.308	0.07	0.74	0.24	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T16 T16	192	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_32 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes, 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 489.3 · logP 6.55 · TPSA 43.6	35.2	0.42	2.8099	-0.8558	7	18.02	489.3	6.55	43.6	2.643	0.14	0.77	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T16 T16	193	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_170 52% of hydrophobic surface appears solvent-exposed (13/25 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; 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 361.6 · logP 3.52 · TPSA 16.5	36.8	0.42	3.1917	-0.8684	13	13.59	361.6	3.52	16.5	4.938	0.65	0.63	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T16 T16	194	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_237 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; 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 445.7 · logP 2.77 · TPSA 20.9	39.5	0.43	2.7541	-0.7246	5	30.45	445.7	2.77	20.9	5.901	0.62	0.56	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; high strain Δ 30.4
T16 T16	195	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_280 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 27.8, geometry warning, and strain ΔE = 27.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 433.7 · logP 2.67 · TPSA 24.3	34.6	0.28	4.7659	-0.8828	4	27.80	433.7	2.67	24.3	5.586	0.62	0.42	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 27.8
T16 T16	196	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC225 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 27.2, geometry warning, and strain ΔE = 27.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.0 · logP 2.52 · TPSA 77.8	38.6	0.50	2.6269	-0.9165	9	27.20	419.0	2.52	77.8	3.011	0.55	0.46	0.60	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 27.2
T16 T16	197	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_78 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 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 457.6 · logP 2.31 · TPSA 96.0	40.0	0.33	3.5811	-0.7292	5	25.57	457.6	2.31	96.0	3.171	0.58	0.63	0.74	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 25.6
T16 T16	198	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_61 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: 3 protein clashes; high strain Δ 45.2 and strain ΔE = 45.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 773.1 · logP 7.32 · TPSA 188.1	37.6	0.31	3.5072	-0.4761	4	45.19	773.1	7.32	188.1	5.235	0.20	0.64	0.12	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	3 protein clashes; high strain Δ 45.2
T16 T16	199	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56958950 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 42.5, geometry warning, and strain ΔE = 42.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 543.6 · logP 2.44 · TPSA 113.1	37.3	0.43	2.3763	-0.6305	6	42.48	543.6	2.44	113.1	3.102	0.52	0.65	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash; high strain Δ 42.5
T16 T16	200	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0957 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 27.7, geometry warning, and strain ΔE = 27.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 417.5 · logP 2.31 · TPSA 145.0	41.3	0.39	3.5982	-0.9224	1	27.65	417.5	2.31	145.0	3.134	0.39	0.80	0.23	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 27.7

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.