Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

T. brucei TR · T20

T. brucei PDB 9IFH

Protein: Trypanothione reductase

Binding site: Z-site (fragment hotspot)

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

634

one best pose per ligand per target

Synth metric

SA score

direct SA metric

Absolute burial proxy

n_exposed

absolute exposed hydrophobic atoms, not fraction

Pareto front 1

non-dominated ligands across all selected targets

Burial source

FreeSASA 200

Proxy 0 · Missing 0

Metrics coverage

Done 200

Pending 0 · Failed 0 · Missing 0

Diversity shortlist

Novelty 0.45

High novelty 200 · Close analogs 0

New vs legacy top 50

Added 5 · Dropped 5

Stayed 195 of 200 legacy picks

T20

Native Front 1: 14

200 / 634 shortlisted

Best: TC345 · score 61.4

Pareto layers observed: 10

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

Diversity: novelty 0.45 · close analogs 0

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

Added: Z31271192, OHD_Leishmania_481, NMT-TY0768 · Dropped: TC232, TC426, MK220

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
T20 T20	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC345 strong docking, well-buried hydrophobics, native-like contacts Details Why selected: Strong docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 222.2 · logP -0.19 · TPSA 107.0	61.4	0.84	1.3353	-1.2639	2	13.76	222.2	-0.19	107.0	3.167	0.73	0.71	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash
T20 T20	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_29 strong docking, well-buried hydrophobics, native-like contacts Details Why selected: Strong docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 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 326.4 · logP 2.77 · TPSA 106.8	58.3	0.82	0.8797	-1.0156	3	6.86	326.4	2.77	106.8	3.078	0.58	0.70	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T20 T20	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_157 strong docking, well-buried hydrophobics Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 6 protein contact clashes; moderate strain Δ 26.4, geometry warning, and strain ΔE = 26.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.1 · logP 0.21 · TPSA 106.4	55.0	0.78	0.6118	-0.9746	0	26.45	394.1	0.21	106.4	4.095	0.73	0.48	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; moderate strain Δ 26.4
T20 T20	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2940609369 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.3 · logP 2.23 · TPSA 72.7	55.9	0.65	1.7080	-0.9455	1	9.38	271.3	2.23	72.7	2.818	0.73	0.57	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T20 T20	5	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; 8 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 298.3 · logP 0.82 · TPSA 120.8	54.2	0.60	2.7895	-1.0482	0	18.29	298.3	0.82	120.8	2.451	0.66	0.64	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T20 T20	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0180 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; very favorable intra outlier; moderate strain Δ 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 276.3 · logP 0.00 · TPSA 108.4	54.3	0.71	2.6146	-1.0606	5	25.21	276.3	0.00	108.4	4.498	0.70	0.68	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; very favorable intra outlier; moderate strain Δ 25.2
T20 T20	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_23 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 276.4 · logP 3.02 · TPSA 59.2	56.7	0.63	2.2225	-0.9454	2	8.67	276.4	3.02	59.2	2.641	0.73	0.70	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T20 T20	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC131 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 345.4 · logP 5.53 · TPSA 41.5	49.5	0.53	2.3070	-0.7575	3	6.92	345.4	5.53	41.5	3.055	0.50	0.73	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T20 T20	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_75 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.5 · logP 2.86 · TPSA 86.9	49.6	0.55	2.0688	-0.7259	1	10.79	369.5	2.86	86.9	3.481	0.58	0.55	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T20 T20	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_93 well-buried hydrophobics, clean safety profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein 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 288.3 · logP -0.67 · TPSA 63.4	48.3	0.61	2.7702	-1.0328	0	33.00	288.3	-0.67	63.4	5.289	0.76	0.41	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 33.0
T20 T20	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK6 well-buried hydrophobics, clean safety 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 340.4 · logP 4.49 · TPSA 58.9	48.3	0.52	2.3384	-0.7569	3	11.85	340.4	4.49	58.9	3.367	0.76	0.36	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T20 T20	12	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_86 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; 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 3.71 · TPSA 124.8	43.6	0.34	3.9396	-0.6710	1	10.81	419.5	3.71	124.8	2.523	0.52	0.55	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes
T20 T20	13	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0409 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 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 0.40 · TPSA 146.9	50.8	0.70	1.7661	-1.0182	0	25.23	313.4	0.40	146.9	2.609	0.53	0.58	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 25.2
T20 T20	14	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_110 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 3 protein clashes; very favorable intra outlier and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.4 · logP 3.82 · TPSA 110.0	41.8	0.42	3.9934	-0.7279	9	14.75	395.4	3.82	110.0	2.508	0.58	0.53	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes; very favorable intra outlier
T20 T20	15	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_163 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 20.7, geometry warning, and strain ΔE = 20.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.9 · logP 0.60 · TPSA 77.3	54.5	0.58	2.4549	-0.8696	2	20.71	358.9	0.60	77.3	3.490	0.70	0.88	0.70	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 20.7
T20 T20	16	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2235799010 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 38.0, geometry warning, and strain ΔE = 38.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 241.3 · logP 1.56 · TPSA 63.7	53.2	0.69	1.7971	-1.0815	1	38.00	241.3	1.56	63.7	3.584	0.73	0.73	0.72	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 38.0
T20 T20	17	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57183373 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 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 286.2 · logP 2.23 · TPSA 111.1	52.4	0.57	2.4285	-0.8968	0	31.35	286.2	2.23	111.1	2.753	0.70	0.71	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; high strain Δ 31.3
T20 T20	18	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC284 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; high strain Δ 36.4, geometry warning, and strain ΔE = 36.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 263.3 · logP 0.28 · TPSA 76.8	51.7	0.69	1.9745	-1.0786	5	36.45	263.3	0.28	76.8	2.663	0.70	0.73	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; high strain Δ 36.4
T20 T20	19	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0562 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 26.4, geometry warning, and strain ΔE = 26.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 0.40 · TPSA 153.1	52.4	0.67	1.8318	-0.9487	2	26.36	322.4	0.40	153.1	2.214	0.60	0.63	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 26.4
T20 T20	20	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55699638 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.3 · logP 3.34 · TPSA 80.5	50.3	0.55	2.3832	-0.8124	7	12.49	299.3	3.34	80.5	2.298	0.70	0.71	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T20 T20	21	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_217 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 309.4 · logP 1.57 · TPSA 95.2	50.7	0.62	1.9218	-0.8616	3	14.33	309.4	1.57	95.2	3.537	0.70	0.48	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T20 T20	22	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49718975 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.7 · logP 1.99 · TPSA 90.6	49.8	0.57	3.1264	-1.0508	5	15.90	264.7	1.99	90.6	2.445	0.73	0.49	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T20 T20	23	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1222343478 well-buried hydrophobics, clean safety 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 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 321.8 · logP 1.70 · TPSA 67.1	48.9	0.51	2.7700	-0.8612	4	20.77	321.8	1.70	67.1	3.397	0.76	0.63	0.81	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 20.8
T20 T20	24	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44355105 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 22.7, geometry warning, and strain ΔE = 22.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 3.20 · TPSA 62.7	49.5	0.67	1.2578	-0.8200	4	22.66	344.4	3.20	62.7	2.304	0.59	0.61	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 22.7
T20 T20	25	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_125 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 29.0, geometry warning, and strain ΔE = 29.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.5 · logP 4.29 · TPSA 83.0	49.4	0.63	1.3621	-0.6961	2	29.03	395.5	4.29	83.0	2.620	0.40	0.81	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 29.0
T20 T20	26	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_100 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.8 · logP 0.74 · TPSA 79.1	48.9	0.46	3.9810	-0.9971	2	15.37	292.8	0.74	79.1	4.329	0.70	0.71	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T20 T20	27	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_124 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; 1 protein clash; moderate strain Δ 28.6, geometry warning, and strain ΔE = 28.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 268.2 · logP -1.79 · TPSA 144.6	49.8	0.70	1.6114	-0.9964	4	28.56	268.2	-1.79	144.6	4.334	0.60	0.68	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; moderate strain Δ 28.6
T20 T20	28	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_25 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.2 · logP 5.05 · TPSA 57.6	51.5	0.50	2.8678	-0.8176	1	12.01	344.2	5.05	57.6	2.481	0.50	0.87	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T20 T20	29	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56781211 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; 17 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 380.4 · logP 4.32 · TPSA 99.1	49.1	0.54	2.5921	-0.7556	1	17.59	380.4	4.32	99.1	2.695	0.40	0.78	0.32	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 9 protein contact clashes
T20 T20	30	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57009636 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, 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 315.3 · logP 1.60 · TPSA 88.0	49.0	0.59	1.7987	-0.8134	3	18.89	315.3	1.60	88.0	2.587	0.73	0.34	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T20 T20	31	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z241739672 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 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 378.9 · logP 3.05 · TPSA 66.5	46.5	0.67	0.9916	-0.7612	12	17.01	378.9	3.05	66.5	1.834	0.65	0.49	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T20 T20	32	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_44 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 335.2 · logP 3.13 · TPSA 91.1	47.8	0.48	3.3965	-0.9275	1	18.20	335.2	3.13	91.1	3.167	0.58	0.68	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T20 T20	33	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0775 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 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 322.4 · logP 0.40 · TPSA 153.1	52.0	0.59	2.2462	-0.8943	2	21.12	322.4	0.40	153.1	2.221	0.60	0.71	0.64	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 21.1
T20 T20	34	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_102 56% of hydrophobic surface appears solvent-exposed (10/18 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; 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	45.9	0.68	1.4927	-0.9000	10	16.48	310.4	1.57	50.9	4.366	0.73	0.43	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T20 T20	35	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27434678 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 6 protein contact clashes; 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 460.5 · logP 4.22 · TPSA 113.7	45.4	0.55	1.6169	-0.5906	1	26.61	460.5	4.22	113.7	2.782	0.25	0.81	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 26.6
T20 T20	36	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56808872 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.4 · logP 3.42 · TPSA 104.9	45.0	0.46	2.8517	-0.7315	3	11.98	342.4	3.42	104.9	2.862	0.62	0.40	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T20 T20	37	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC287 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; 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 235.3 · logP -0.33 · TPSA 98.8	48.5	0.54	3.5454	-1.1215	2	22.38	235.3	-0.33	98.8	3.110	0.73	0.43	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; moderate strain Δ 22.4
T20 T20	38	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1315 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.4 · logP 2.04 · TPSA 89.3	44.8	0.64	1.8723	-0.8913	10	16.83	304.4	2.04	89.3	2.507	0.62	0.38	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T20 T20	39	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0577 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 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 355.4 · logP 1.24 · TPSA 144.0	48.5	0.64	1.8998	-0.8884	3	26.22	355.4	1.24	144.0	2.631	0.53	0.71	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 26.2
T20 T20	40	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z778141968 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes, geometry warning, and strain ΔE = 18.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.5 · logP 1.56 · TPSA 94.8	43.1	0.44	3.6401	-0.8218	4	18.76	360.5	1.56	94.8	4.415	0.73	0.38	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes
T20 T20	41	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0411 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 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 313.4 · logP 0.81 · TPSA 147.1	47.5	0.52	3.3166	-0.9680	0	25.12	313.4	0.81	147.1	2.745	0.53	0.71	0.42	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 25.1
T20 T20	42	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0371 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 29.8, geometry warning, and strain ΔE = 29.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.3 · logP -0.68 · TPSA 170.0	48.4	0.58	2.7199	-0.9623	0	29.82	296.3	-0.68	170.0	2.520	0.53	0.70	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 29.8
T20 T20	43	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1134 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 3 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	41.3	0.29	4.5781	-0.7226	8	8.42	342.4	2.86	71.2	3.087	0.62	0.76	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes
T20 T20	44	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19657014 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.8 · logP 2.83 · TPSA 85.6	40.1	0.46	3.3964	-0.8277	10	12.00	360.8	2.83	85.6	2.562	0.58	0.41	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T20 T20	45	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_96 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 414.5 · logP 2.35 · TPSA 136.6	42.1	0.38	3.6954	-0.6300	9	14.17	414.5	2.35	136.6	3.562	0.52	0.88	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T20 T20	46	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_163 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 29.2, geometry warning, and strain ΔE = 29.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.3 · logP 0.43 · TPSA 126.7	44.1	0.29	4.4986	-0.7460	1	29.17	360.3	0.43	126.7	3.521	0.63	0.87	0.53	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 29.2
T20 T20	47	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1024 reasonable synthesis profile Details Why selected: Good docking score 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 303.4 · logP 2.65 · TPSA 76.4	40.9	0.58	2.2777	-0.8600	14	10.91	303.4	2.65	76.4	2.276	0.62	0.36	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T20 T20	48	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK29 clean safety profile, reasonable synthesis 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 342.4 · logP 4.31 · TPSA 69.9	40.4	0.44	3.2733	-0.7928	15	15.57	342.4	4.31	69.9	2.737	0.76	0.61	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T20 T20	49	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45884652 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. 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 314.4 · logP 2.49 · TPSA 42.5	38.1	0.39	4.0461	-0.8788	8	6.48	314.4	2.49	42.5	2.456	0.59	0.43	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T20 T20	50	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_76 reasonable synthesis profile Details Why selected: Some docking support 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 303.4 · logP 2.51 · TPSA 67.7	40.1	0.50	2.9768	-0.8451	10	12.16	303.4	2.51	67.7	2.507	0.62	0.26	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T20 T20	51	2 Front 2	Binding Medium Geometry Suspicious Data Complete Action Inspect	9IFH well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: Native reference ligand and geometry warning. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 220.3 · logP 0.05 · TPSA 36.8	33.8	0.00	-	-	2	-	220.3	0.05	36.8	3.173	0.76	1.00	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, Native reference ligand
T20 T20	52	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_402 80% of hydrophobic surface is solvent-exposed (24/30 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 23.8 and strain ΔE = 23.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 468.7 · logP 6.09 · TPSA 66.8	25.5	0.34	3.8619	-0.6021	24	23.81	468.7	6.09	66.8	5.417	0.40	0.33	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 23.8
T20 T20	53	3 Front 3	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; 3 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.5 · logP 2.41 · TPSA 112.8	49.7	0.60	1.9731	-0.7666	6	18.54	369.5	2.41	112.8	3.487	0.58	0.78	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash
T20 T20	54	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56911531 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; high strain Δ 33.3, geometry warning, and strain ΔE = 33.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 0.89 · TPSA 92.0	49.0	0.54	2.7634	-0.8891	1	33.35	348.4	0.89	92.0	3.601	0.66	0.71	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; high strain Δ 33.3
T20 T20	55	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2019_1 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 430.3 · logP 2.31 · TPSA 103.2	48.7	0.57	2.5026	-0.8330	5	16.25	430.3	2.31	103.2	3.416	0.58	0.73	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T20 T20	56	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57329641 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 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 300.3 · logP 1.77 · TPSA 99.6	50.4	0.58	2.2016	-0.8485	6	27.15	300.3	1.77	99.6	2.518	0.73	0.73	0.58	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 27.2
T20 T20	57	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_169 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 425.5 · logP 3.31 · TPSA 108.1	49.3	0.45	2.8000	-0.6671	2	19.24	425.5	3.31	108.1	2.209	0.58	0.81	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T20 T20	58	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; 13 clashes; 7 protein contact clashes, geometry warning, and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.4 · logP 3.31 · TPSA 106.3	50.0	0.58	1.8444	-0.7861	3	18.59	374.4	3.31	106.3	2.214	0.55	0.68	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes
T20 T20	59	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27358498 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 386.5 · logP 3.39 · TPSA 90.7	48.9	0.52	2.4903	-0.7156	7	16.23	386.5	3.39	90.7	2.250	0.58	0.85	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T20 T20	60	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45290023 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 22.1, geometry warning, and strain ΔE = 22.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 359.5 · logP 3.03 · TPSA 74.1	48.2	0.60	1.9904	-0.8196	6	22.15	359.5	3.03	74.1	2.196	0.65	0.53	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 22.1
T20 T20	61	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32421752 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 33.5, geometry warning, and strain ΔE = 33.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.9 · logP 0.56 · TPSA 149.4	49.6	0.62	1.4065	-0.7765	2	33.47	403.9	0.56	149.4	1.963	0.60	0.60	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 33.5
T20 T20	62	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_164 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 338.4 · logP 1.85 · TPSA 108.1	48.5	0.40	4.1983	-0.8819	2	15.61	338.4	1.85	108.1	3.528	0.70	0.76	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes
T20 T20	63	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z759291658 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 26.4, geometry warning, and strain ΔE = 26.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 414.4 · logP 2.41 · TPSA 92.7	47.7	0.56	1.6394	-0.6530	2	26.44	414.4	2.41	92.7	3.752	0.70	0.49	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 26.4
T20 T20	64	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_202 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 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 366.5 · logP 0.92 · TPSA 81.9	46.4	0.47	2.6191	-0.6999	3	22.75	366.5	0.92	81.9	4.714	0.70	0.68	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 22.8
T20 T20	65	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44349751 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.8 · logP 2.53 · TPSA 113.0	47.2	0.52	2.5993	-0.7771	4	25.17	361.8	2.53	113.0	2.083	0.62	0.58	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 25.2
T20 T20	66	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46033750 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 28.6, geometry warning, and strain ΔE = 28.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 3.94 · TPSA 76.0	48.3	0.54	2.0481	-0.7338	4	28.63	352.4	3.94	76.0	2.395	0.73	0.57	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 28.6
T20 T20	67	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3115 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 59.1, geometry warning, and strain ΔE = 59.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 232.3 · logP -0.99 · TPSA 107.7	45.0	0.62	3.0827	-1.1607	1	59.08	232.3	-0.99	107.7	3.425	0.63	0.70	0.31	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 59.1
T20 T20	68	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28978240 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; 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 443.9 · logP 2.50 · TPSA 108.0	45.1	0.47	2.6109	-0.6616	3	21.10	443.9	2.50	108.0	4.450	0.55	0.74	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 21.1
T20 T20	69	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19657714 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 336.4 · logP 3.00 · TPSA 82.5	45.5	0.54	2.2454	-0.7982	10	15.44	336.4	3.00	82.5	2.056	0.70	0.53	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T20 T20	70	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3482 39% of hydrophobic surface appears solvent-exposed (7/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; 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 380.9 · logP 2.81 · TPSA 81.8	42.0	0.53	2.3564	-0.7656	7	25.27	380.9	2.81	81.8	4.529	0.73	0.38	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 25.3
T20 T20	71	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56902329 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 43.2, geometry warning, and strain ΔE = 43.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 435.3 · logP 1.98 · TPSA 92.0	47.0	0.57	2.0606	-0.7981	4	43.24	435.3	1.98	92.0	3.448	0.66	0.78	0.37	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 43.2
T20 T20	72	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_138 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 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 416.4 · logP 3.52 · TPSA 112.7	45.2	0.38	3.1563	-0.6670	1	24.68	416.4	3.52	112.7	2.575	0.55	0.78	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 24.7
T20 T20	73	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44305068 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.8 · logP 3.74 · TPSA 102.4	42.9	0.42	3.2969	-0.7162	9	13.81	400.8	3.74	102.4	2.336	0.58	0.68	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T20 T20	74	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0622 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 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 381.5 · logP 2.01 · TPSA 145.0	45.2	0.63	1.9277	-0.8592	5	30.50	381.5	2.01	145.0	3.399	0.42	0.85	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.5
T20 T20	75	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0924 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 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 341.4 · logP 0.85 · TPSA 144.0	45.9	0.52	3.2313	-0.8755	2	27.16	341.4	0.85	144.0	2.641	0.53	0.66	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 27.2
T20 T20	76	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56793767 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; 19 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 378.4 · logP 4.55 · TPSA 66.9	43.0	0.41	3.2485	-0.6721	4	16.15	378.4	4.55	66.9	2.846	0.43	0.74	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 19 clashes; 1 protein clash
T20 T20	77	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0576 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 29.7, geometry warning, and strain ΔE = 29.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 1.24 · TPSA 144.0	48.5	0.62	2.0792	-0.8745	2	29.68	355.4	1.24	144.0	2.575	0.50	0.78	0.35	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 29.7
T20 T20	78	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_36 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, 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 350.5 · logP 2.08 · TPSA 108.1	44.4	0.41	3.8920	-0.8069	2	18.17	350.5	2.08	108.1	3.997	0.58	0.63	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes
T20 T20	79	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC254 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 20.3, geometry warning, and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 311.3 · logP 2.02 · TPSA 72.0	42.6	0.56	2.3217	-0.8394	9	20.33	311.3	2.02	72.0	2.752	0.65	0.38	0.67	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 20.3
T20 T20	80	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56775819 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.4 · logP 1.67 · TPSA 140.7	47.5	0.52	2.5299	-0.7703	7	17.82	364.4	1.67	140.7	2.474	0.60	0.76	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T20 T20	81	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0544 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 26.0, geometry warning, and strain ΔE = 26.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 295.3 · logP -0.39 · TPSA 176.0	46.7	0.49	3.6500	-0.9686	0	26.05	295.3	-0.39	176.0	2.424	0.53	0.70	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; moderate strain Δ 26.0
T20 T20	82	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_26 35% of hydrophobic surface appears solvent-exposed (7/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 22.3, geometry warning, and strain ΔE = 22.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.5 · logP 3.62 · TPSA 69.5	39.9	0.42	3.7428	-0.7954	7	22.28	403.5	3.62	69.5	3.452	0.62	0.46	0.71	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 22.3
T20 T20	83	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0607 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 29.2, geometry warning, and strain ΔE = 29.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 353.4 · logP 1.01 · TPSA 144.0	47.5	0.58	2.2796	-0.8369	2	29.19	353.4	1.01	144.0	2.731	0.50	0.78	0.26	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 29.2
T20 T20	84	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_153 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 38.3 and strain ΔE = 38.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 488.7 · logP 5.18 · TPSA 98.0	39.9	0.61	0.9024	-0.5711	18	38.34	488.7	5.18	98.0	5.044	0.40	0.70	0.38	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 38.3
T20 T20	85	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_58 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash; high strain Δ 33.5, geometry warning, and strain ΔE = 33.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 462.7 · logP 0.66 · TPSA 32.4	40.9	0.42	2.7283	-0.5779	3	33.50	462.7	0.66	32.4	5.375	0.73	0.46	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; high strain Δ 33.5
T20 T20	86	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_54 native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein clash; high strain Δ 32.1, geometry warning, and strain ΔE = 32.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 406.6 · logP 1.94 · TPSA 58.4	39.3	0.43	2.6171	-0.6343	11	32.12	406.6	1.94	58.4	5.458	0.76	0.78	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; high strain Δ 32.1
T20 T20	87	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0617 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 29.0, geometry warning, and strain ΔE = 29.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.5 · logP 1.87 · TPSA 144.0	47.2	0.59	1.9610	-0.7856	4	28.98	383.5	1.87	144.0	2.633	0.50	0.85	0.32	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 29.0
T20 T20	88	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2019_3 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 469.4 · logP 1.84 · TPSA 82.6	44.1	0.43	2.7720	-0.6561	10	14.67	469.4	1.84	82.6	3.668	0.70	0.83	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T20 T20	89	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z59307967 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 3.08 · TPSA 76.9	38.4	0.34	4.1432	-0.7470	7	12.31	348.4	3.08	76.9	2.238	0.58	0.38	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein clashes
T20 T20	90	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_403 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 24.6 and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 468.7 · logP 6.09 · TPSA 66.8	37.8	0.32	3.8453	-0.5932	12	24.58	468.7	6.09	66.8	5.436	0.40	0.70	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 24.6
T20 T20	91	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_68 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; moderate strain Δ 23.1, geometry warning, and strain ΔE = 23.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 4.20 · TPSA 68.2	37.1	0.40	3.6548	-0.8021	14	23.10	344.4	4.20	68.2	3.409	0.76	0.53	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.1
T20 T20	92	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29884022 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 337.4 · logP 3.24 · TPSA 60.7	37.3	0.37	3.6507	-0.7659	11	9.14	337.4	3.24	60.7	2.718	0.62	0.43	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T20 T20	93	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_92 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 21.8, geometry warning, and strain ΔE = 21.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 444.6 · logP 1.33 · TPSA 70.3	33.3	0.23	4.5593	-0.5659	18	21.81	444.6	1.33	70.3	4.015	0.73	0.91	0.45	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 21.8
T20 T20	94	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_316 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. 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 427.6 · logP 3.15 · TPSA 47.5	30.9	0.39	3.3961	-0.6348	23	16.60	427.6	3.15	47.5	5.236	0.62	0.85	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T20 T20	95	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1642 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 16 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 440.5 · logP 4.73 · TPSA 75.2	28.5	0.34	3.6283	-0.5725	17	13.95	440.5	4.73	75.2	2.795	0.40	0.48	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein clashes
T20 T20	96	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_101 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; high strain Δ 33.4, geometry warning, and strain ΔE = 33.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.5 · logP 2.23 · TPSA 70.9	49.0	0.53	2.8925	-0.8435	2	33.44	341.5	2.23	70.9	4.781	0.62	0.91	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; high strain Δ 33.4
T20 T20	97	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49620451 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; 17 clashes; 6 protein contact clashes; high strain Δ 41.5, geometry warning, and strain ΔE = 41.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.4 · logP 3.51 · TPSA 102.5	49.1	0.54	2.1986	-0.7168	2	41.51	360.4	3.51	102.5	2.496	0.58	0.85	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 41.5
T20 T20	98	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_55 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 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 340.8 · logP 3.44 · TPSA 56.9	47.1	0.40	3.5297	-0.8121	2	20.28	340.8	3.44	56.9	3.344	0.62	0.88	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 20.3
T20 T20	99	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25716555 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; high strain Δ 35.1, geometry warning, and strain ΔE = 35.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.5 · logP 1.77 · TPSA 121.6	48.8	0.55	2.2829	-0.6730	3	35.12	404.5	1.77	121.6	3.018	0.66	0.66	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; high strain Δ 35.1
T20 T20	100	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC410 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; 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 350.4 · logP 2.45 · TPSA 104.8	46.3	0.53	2.5872	-0.8042	5	21.54	350.4	2.45	104.8	3.351	0.58	0.70	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 21.5
T20 T20	101	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49605060 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 389.4 · logP 2.22 · TPSA 122.8	45.6	0.46	3.3943	-0.8504	5	18.63	389.4	2.22	122.8	2.522	0.58	0.70	0.31	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T20 T20	102	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_41 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; high strain Δ 34.7, geometry warning, and strain ΔE = 34.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 1.84 · TPSA 109.6	46.4	0.49	3.1610	-0.8496	3	34.69	326.4	1.84	109.6	2.866	0.70	0.61	0.66	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 34.7
T20 T20	103	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56780456 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; 19 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 416.9 · logP 4.50 · TPSA 66.5	43.7	0.42	3.0457	-0.6582	2	20.77	416.9	4.50	66.5	2.288	0.43	0.68	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 19 clashes; 1 protein clash; moderate strain Δ 20.8
T20 T20	104	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK212 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	46.8	0.38	3.4955	-0.6792	4	17.20	409.5	3.80	100.6	3.610	0.66	0.88	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T20 T20	105	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56174682 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 334.4 · logP 3.99 · TPSA 70.9	42.2	0.39	4.2078	-0.9042	4	17.45	334.4	3.99	70.9	2.952	0.62	0.49	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes
T20 T20	106	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1515 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; high strain Δ 32.2, geometry warning, and strain ΔE = 32.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.4 · logP 0.40 · TPSA 88.7	42.8	0.41	3.9549	-0.8527	4	32.16	323.4	0.40	88.7	3.589	0.70	0.61	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; high strain Δ 32.2
T20 T20	107	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56768366 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 25.8, geometry warning, and strain ΔE = 25.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 425.9 · logP 5.37 · TPSA 86.6	42.9	0.41	3.3071	-0.7074	0	25.79	425.9	5.37	86.6	2.082	0.28	0.76	0.38	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 25.8
T20 T20	108	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_35 53% of hydrophobic surface appears solvent-exposed (8/15 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; 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 364.2 · logP 3.09 · TPSA 106.8	44.1	0.56	2.2994	-0.7865	8	18.09	364.2	3.09	106.8	3.347	0.58	0.53	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T20 T20	109	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_143 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; high strain Δ 40.7, geometry warning, and strain ΔE = 40.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.4 · logP -0.56 · TPSA 88.8	40.9	0.40	3.9902	-0.8692	5	40.69	302.4	-0.56	88.8	4.002	0.73	0.61	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; high strain Δ 40.7
T20 T20	110	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55696460 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 20.7, geometry warning, and strain ΔE = 20.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 316.3 · logP 1.85 · TPSA 125.1	43.7	0.36	4.4679	-0.9008	7	20.71	316.3	1.85	125.1	1.865	0.70	0.70	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 20.7
T20 T20	111	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_108 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 34.0, geometry warning, and strain ΔE = 34.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 424.3 · logP 2.94 · TPSA 113.2	40.8	0.28	4.4863	-0.7550	1	34.00	424.3	2.94	113.2	2.542	0.58	0.71	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes; high strain Δ 34.0
T20 T20	112	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC408 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 26.0, geometry warning, and strain ΔE = 26.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.4 · logP 2.25 · TPSA 104.5	46.5	0.54	2.8451	-0.8367	5	25.98	361.4	2.25	104.5	3.275	0.58	0.70	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 26.0
T20 T20	113	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56857258 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 461.5 · logP 5.13 · TPSA 103.5	38.9	0.50	2.1427	-0.5706	7	19.00	461.5	5.13	103.5	3.434	0.14	0.85	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T20 T20	114	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC113 45% of hydrophobic surface appears solvent-exposed (9/20 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; 4 clashes; 3 protein clashes; moderate strain Δ 26.9 and strain ΔE = 26.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.5 · logP 2.82 · TPSA 79.3	38.5	0.38	3.8736	-0.7790	9	26.92	354.5	2.82	79.3	4.700	0.45	0.53	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 26.9
T20 T20	115	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0940 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 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 369.5 · logP 1.63 · TPSA 144.0	44.8	0.49	2.8619	-0.8082	3	25.03	369.5	1.63	144.0	2.607	0.50	0.81	0.25	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 25.0
T20 T20	116	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_151 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; 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 393.8 · logP 1.81 · TPSA 100.6	43.5	0.56	2.1906	-0.7742	12	26.75	393.8	1.81	100.6	3.681	0.70	0.74	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 26.8
T20 T20	117	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_43 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; 3 protein clashes; moderate strain Δ 24.5, geometry warning, and strain ΔE = 24.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.4 · logP 1.83 · TPSA 100.3	45.0	0.38	4.6882	-0.9714	2	24.51	296.4	1.83	100.3	2.834	0.70	0.55	0.68	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 24.5
T20 T20	118	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27668277 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 20.2, geometry warning, and strain ΔE = 20.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 306.3 · logP 3.26 · TPSA 60.5	38.4	0.45	3.0361	-0.8231	10	20.20	306.3	3.26	60.5	1.910	0.62	0.38	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 20.2
T20 T20	119	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_16 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 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 344.4 · logP 1.35 · TPSA 117.3	39.9	0.35	3.9919	-0.7596	9	19.98	344.4	1.35	117.3	3.969	0.70	0.71	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes
T20 T20	120	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z89541367 reasonable synthesis profile Details Why selected: Some docking support 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 361.4 · logP 3.22 · TPSA 74.8	36.2	0.40	3.3241	-0.7053	12	16.77	361.4	3.22	74.8	2.697	0.62	0.38	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T20 T20	121	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_151 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 25.9, geometry warning, and strain ΔE = 25.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 490.6 · logP 0.68 · TPSA 85.5	33.0	0.41	3.2500	-0.6631	19	25.93	490.6	0.68	85.5	5.380	0.66	0.83	0.45	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 25.9
T20 T20	122	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_168 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; moderate strain Δ 22.3, geometry warning, and strain ΔE = 22.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 439.5 · logP 3.70 · TPSA 108.1	44.5	0.38	3.3491	-0.6297	2	22.31	439.5	3.70	108.1	2.230	0.58	0.60	0.56	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 22.3
T20 T20	123	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_140 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 3.00 · TPSA 79.5	34.4	0.36	3.7232	-0.7235	12	13.11	347.4	3.00	79.5	3.102	0.58	0.41	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T20 T20	124	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK215 48% of hydrophobic surface appears solvent-exposed (11/23 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; moderate strain Δ 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	38.2	0.45	2.5468	-0.6505	11	25.18	409.5	3.80	100.6	3.704	0.66	0.53	0.61	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 25.2
T20 T20	125	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19222311 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 422.5 · logP 5.66 · TPSA 71.5	27.8	0.21	4.9077	-0.6267	17	11.36	422.5	5.66	71.5	2.221	0.28	0.81	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein clashes
T20 T20	126	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57454283 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 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 338.4 · logP 2.73 · TPSA 82.6	44.5	0.44	3.1186	-0.7692	6	24.00	338.4	2.73	82.6	2.702	0.58	0.78	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 24.0
T20 T20	127	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_38 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, 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 412.5 · logP 3.02 · TPSA 77.6	43.2	0.45	2.3796	-0.6460	7	18.75	412.5	3.02	77.6	3.038	0.58	0.71	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T20 T20	128	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_15 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 41.5, geometry warning, and strain ΔE = 41.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.4 · logP 1.45 · TPSA 91.8	42.8	0.46	2.4560	-0.6906	4	41.49	360.4	1.45	91.8	3.478	0.70	0.62	0.56	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 41.5
T20 T20	129	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56821211 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 22.7, geometry warning, and strain ΔE = 22.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 356.4 · logP 2.23 · TPSA 99.7	43.7	0.53	3.3369	-0.9596	10	22.74	356.4	2.23	99.7	2.268	0.58	0.67	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 22.7
T20 T20	130	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_105 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 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 434.4 · logP -0.43 · TPSA 163.0	41.9	0.49	2.7478	-0.7045	6	46.33	434.4	-0.43	163.0	4.319	0.60	0.83	0.42	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 46.3
T20 T20	131	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2020_34 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 432.3 · logP 3.90 · TPSA 77.7	41.7	0.45	2.6209	-0.6467	11	19.45	432.3	3.90	77.7	2.985	0.58	0.78	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T20 T20	132	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30879401 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 19 clashes; 2 protein contact clashes; moderate strain Δ 20.7, geometry warning, and strain ΔE = 20.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 4.57 · TPSA 56.7	42.0	0.53	1.8151	-0.6205	11	20.69	409.5	4.57	56.7	1.990	0.43	0.76	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 19 clashes; 2 protein contact clashes; moderate strain Δ 20.7
T20 T20	133	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_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; 15 clashes; 2 protein clashes; moderate strain Δ 21.8, geometry warning, and strain ΔE = 21.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 432.6 · logP 3.36 · TPSA 75.1	41.3	0.30	4.0146	-0.5866	4	21.76	432.6	3.36	75.1	3.906	0.58	0.78	0.56	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 21.8
T20 T20	134	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1213740102 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; 20 clashes; 1 protein clash; high strain Δ 37.2, geometry warning, and strain ΔE = 37.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 480.5 · logP 2.23 · TPSA 123.6	41.2	0.34	3.5569	-0.5722	2	37.20	480.5	2.23	123.6	3.025	0.52	0.76	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 20 clashes; 1 protein clash; high strain Δ 37.2
T20 T20	135	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z20224548 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 436.5 · logP 3.40 · TPSA 107.1	42.1	0.37	3.2172	-0.6224	9	15.65	436.5	3.40	107.1	2.260	0.55	0.85	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T20 T20	136	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MAC_31 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein clash; high strain Δ 35.2, geometry warning, and strain ΔE = 35.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 441.9 · logP 1.04 · TPSA 123.5	41.3	0.32	3.7065	-0.6279	2	35.21	441.9	1.04	123.5	4.156	0.63	0.78	0.27	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; high strain Δ 35.2
T20 T20	137	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0945 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 30.8, geometry warning, and strain ΔE = 30.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 1.48 · TPSA 145.0	44.9	0.52	2.8549	-0.8769	2	30.78	355.4	1.48	145.0	3.396	0.50	0.81	0.30	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes; high strain Δ 30.8
T20 T20	138	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_29 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 437.6 · logP 4.30 · TPSA 110.9	41.1	0.43	2.8821	-0.6504	8	15.44	437.6	4.30	110.9	2.434	0.36	0.83	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T20 T20	139	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK136 Hydrophobic burial looks adequate: 33% exposed (8/24 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 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 409.5 · logP 4.98 · TPSA 85.0	41.2	0.55	1.4376	-0.6379	8	16.46	409.5	4.98	85.0	3.291	0.48	0.53	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes
T20 T20	140	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_171 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 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 307.3 · logP 2.41 · TPSA 94.8	41.0	0.40	3.9255	-0.8492	9	21.67	307.3	2.41	94.8	2.193	0.58	0.70	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 21.7
T20 T20	141	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_190 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.3, geometry warning, and strain ΔE = 23.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 426.5 · logP 3.48 · TPSA 102.3	40.8	0.34	3.6935	-0.6443	4	23.30	426.5	3.48	102.3	2.611	0.55	0.61	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.3
T20 T20	142	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2020_55 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 23.2, geometry warning, and strain ΔE = 23.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 520.6 · logP 2.89 · TPSA 116.9	38.5	0.55	1.7730	-0.6088	13	23.23	520.6	2.89	116.9	5.553	0.55	0.74	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 23.2
T20 T20	143	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC409 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 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 366.5 · logP 2.92 · TPSA 91.7	45.8	0.53	2.7307	-0.8242	5	26.20	366.5	2.92	91.7	3.323	0.58	0.70	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 26.2
T20 T20	144	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC313 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes; 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 455.6 · logP 3.78 · TPSA 118.4	41.5	0.38	3.5032	-0.6304	8	20.31	455.6	3.78	118.4	2.132	0.44	0.88	0.52	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 20.3
T20 T20	145	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56804221 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 402.4 · logP 4.24 · TPSA 86.0	39.8	0.41	2.8287	-0.6539	9	19.18	402.4	4.24	86.0	2.409	0.48	0.73	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T20 T20	146	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1546624232 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 18 clashes; 3 protein contact clashes, geometry warning, and strain ΔE = 19.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 494.6 · logP 3.17 · TPSA 87.5	40.0	0.46	2.0767	-0.5118	12	19.40	494.6	3.17	87.5	3.024	0.44	0.88	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 3 protein contact clashes
T20 T20	147	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC551 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 0.38 · TPSA 139.9	39.2	0.33	4.1934	-0.7511	10	17.35	352.4	0.38	139.9	3.526	0.63	0.76	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T20 T20	148	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49724509 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes, geometry warning, and strain ΔE = 18.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.3 · logP 4.56 · TPSA 85.4	39.5	0.48	2.9719	-0.8151	9	18.55	409.3	4.56	85.4	2.993	0.40	0.70	0.29	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T20 T20	149	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3888 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; 10 clashes; 2 protein clashes; high strain Δ 30.5, geometry warning, and strain ΔE = 30.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.5 · logP 2.36 · TPSA 62.6	39.3	0.46	3.2404	-0.7845	8	30.54	374.5	2.36	62.6	3.534	0.62	0.49	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.5
T20 T20	150	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26476908 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 6 protein contact clashes; moderate strain Δ 24.7, geometry warning, and strain ΔE = 24.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 516.6 · logP 4.43 · TPSA 93.5	39.4	0.49	2.0785	-0.5715	7	24.65	516.6	4.43	93.5	2.310	0.25	0.74	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 6 protein contact clashes; moderate strain Δ 24.7
T20 T20	151	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z86396704 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes, geometry warning, and strain ΔE = 19.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.5 · logP 3.31 · TPSA 79.8	38.0	0.37	3.7776	-0.7756	7	19.94	355.5	3.31	79.8	2.888	0.58	0.43	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T20 T20	152	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC230 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 2 protein clashes; high strain Δ 41.8, geometry warning, and strain ΔE = 41.8 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	37.9	0.39	3.7880	-0.7661	9	41.79	387.5	-0.32	88.2	4.278	0.70	0.73	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes; high strain Δ 41.8
T20 T20	153	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_16 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 21 clashes; 3 protein clashes; high strain Δ 34.4, geometry warning, and strain ΔE = 34.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 498.5 · logP 0.30 · TPSA 178.2	37.2	0.21	5.9212	-0.7557	2	34.37	498.5	0.30	178.2	4.664	0.60	0.74	0.32	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 21 clashes; 3 protein clashes; high strain Δ 34.4
T20 T20	154	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_171 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes; 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 470.6 · logP 1.54 · TPSA 88.9	38.2	0.37	3.4303	-0.6581	13	30.49	470.6	1.54	88.9	3.745	0.70	0.85	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.5
T20 T20	155	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1343 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein 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 296.4 · logP 0.99 · TPSA 91.5	43.0	0.36	4.3492	-0.8479	3	28.55	296.4	0.99	91.5	3.586	0.70	0.62	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 28.6
T20 T20	156	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25044315 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.3 · logP 4.28 · TPSA 60.5	38.5	0.55	2.1311	-0.7868	10	18.30	385.3	4.28	60.5	2.768	0.46	0.40	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T20 T20	157	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56778002 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 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 561.7 · logP 3.55 · TPSA 113.1	38.0	0.38	2.9810	-0.5258	4	29.37	561.7	3.55	113.1	4.014	0.44	0.65	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 29.4
T20 T20	158	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1290 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; high strain Δ 40.4, geometry warning, and strain ΔE = 40.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 1.88 · TPSA 113.4	37.1	0.46	3.2935	-0.8472	10	40.38	344.4	1.88	113.4	2.568	0.70	0.41	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; high strain Δ 40.4
T20 T20	159	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_407 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; 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 365.2 · logP 2.51 · TPSA 108.1	42.4	0.52	2.3199	-0.7770	3	26.57	365.2	2.51	108.1	4.145	0.58	0.41	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 26.6
T20 T20	160	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 well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 21.3, geometry warning, and strain ΔE = 21.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 437.5 · logP 4.28 · TPSA 100.6	40.6	0.37	3.5497	-0.6555	7	21.29	437.5	4.28	100.6	3.480	0.48	0.88	0.50	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 21.3
T20 T20	161	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57985071 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 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 486.6 · logP 5.51 · TPSA 77.6	35.7	0.36	2.9709	-0.5357	6	21.05	486.6	5.51	77.6	2.909	0.17	0.83	0.36	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 21.1
T20 T20	162	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27504791 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 27.1, geometry warning, and strain ΔE = 27.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 1.38 · TPSA 135.0	36.7	0.35	4.1498	-0.7407	11	27.11	400.5	1.38	135.0	2.593	0.63	0.57	0.57	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 27.1
T20 T20	163	5 Front 5	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; 2 protein clashes, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.5 · logP 2.84 · TPSA 122.0	34.5	0.41	3.1554	-0.6553	18	18.44	403.5	2.84	122.0	3.548	0.52	0.83	0.38	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T20 T20	164	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49606031 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 23.0, geometry warning, and strain ΔE = 23.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.5 · logP 2.61 · TPSA 122.8	45.2	0.49	2.6601	-0.7184	7	22.98	403.5	2.61	122.8	2.525	0.55	0.81	0.31	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 23.0
T20 T20	165	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0618 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 33.8, geometry warning, and strain ΔE = 33.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 397.5 · logP 2.41 · TPSA 144.0	43.1	0.55	2.1801	-0.7583	4	33.82	397.5	2.41	144.0	2.549	0.39	0.85	0.22	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; high strain Δ 33.8
T20 T20	166	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_161 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes, geometry warning, and strain ΔE = 19.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.8 · logP 0.95 · TPSA 126.7	42.7	0.34	4.3648	-0.7946	7	19.13	376.8	0.95	126.7	3.516	0.63	0.85	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T20 T20	167	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_67 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 20 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 473.6 · logP 1.03 · TPSA 71.2	34.6	0.29	4.0491	-0.5452	13	28.61	473.6	1.03	71.2	3.818	0.66	0.71	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 20 clashes; 2 protein clashes; moderate strain Δ 28.6
T20 T20	168	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; 15 clashes; 1 protein clash; moderate strain Δ 28.8, geometry warning, and strain ΔE = 28.8 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	36.9	0.39	2.9037	-0.5660	5	28.75	445.7	2.77	20.9	6.145	0.62	0.53	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 28.8
T20 T20	169	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK25 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 411.5 · logP 4.16 · TPSA 88.0	34.3	0.45	2.5364	-0.6222	16	16.48	411.5	4.16	88.0	2.837	0.40	0.71	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T20 T20	170	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1207 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 3 protein clashes, geometry warning, and strain ΔE = 19.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.4 · logP 2.24 · TPSA 102.4	33.9	0.35	4.4122	-0.8321	12	19.41	368.4	2.24	102.4	3.133	0.62	0.41	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes
T20 T20	171	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_72 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 472.6 · logP 5.15 · TPSA 80.2	30.6	0.47	2.4003	-0.5846	16	19.16	472.6	5.15	80.2	2.853	0.14	0.73	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T20 T20	172	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_92 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; 2 protein clashes; moderate strain Δ 26.0, geometry warning, and strain ΔE = 26.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 467.6 · logP 4.19 · TPSA 108.1	36.4	0.34	3.7452	-0.6269	3	26.01	467.6	4.19	108.1	3.276	0.28	0.66	0.52	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 26.0
T20 T20	173	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_48 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 29.7, geometry warning, and strain ΔE = 29.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.8 · logP 3.69 · TPSA 99.6	45.4	0.50	2.6075	-0.7862	8	29.73	366.8	3.69	99.6	2.599	0.58	0.91	0.51	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 29.7
T20 T20	174	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_40 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash; high strain Δ 36.3, geometry warning, and strain ΔE = 36.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.5 · logP 2.47 · TPSA 104.5	43.8	0.51	2.4780	-0.7486	8	36.35	388.5	2.47	104.5	2.849	0.58	0.85	0.55	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 36.3
T20 T20	175	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_690 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; high strain Δ 42.4, geometry warning, and strain ΔE = 42.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.18 · TPSA 77.0	41.7	0.45	2.5647	-0.6224	5	42.44	409.5	3.18	77.0	3.534	0.58	0.76	0.45	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 42.4
T20 T20	176	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_164 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; 17 clashes; 3 protein clashes; high strain Δ 33.6, geometry warning, and strain ΔE = 33.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.9 · logP 3.91 · TPSA 79.7	40.6	0.26	4.9805	-0.6853	3	33.65	404.9	3.91	79.7	2.922	0.58	0.76	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 3 protein clashes; high strain Δ 33.6
T20 T20	177	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_52 native-like contacts 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 23.0, geometry warning, and strain ΔE = 23.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 501.4 · logP 2.30 · TPSA 107.8	39.7	0.45	2.9667	-0.6913	13	23.02	501.4	2.30	107.8	3.507	0.55	0.88	0.48	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 23.0
T20 T20	178	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z79567126 reasonable synthesis profile 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 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 459.6 · logP 2.49 · TPSA 118.3	40.9	0.52	2.3444	-0.6745	9	30.35	459.6	2.49	118.3	2.376	0.55	0.55	0.61	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 30.3
T20 T20	179	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_97 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 411.5 · logP 3.53 · TPSA 94.5	39.5	0.45	2.8367	-0.6871	14	19.91	411.5	3.53	94.5	3.083	0.55	0.85	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T20 T20	180	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56833421 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein clashes; high strain Δ 47.9, geometry warning, and strain ΔE = 47.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 378.4 · logP 0.79 · TPSA 127.5	39.4	0.45	4.0906	-0.9919	8	47.89	378.4	0.79	127.5	2.691	0.66	0.67	0.34	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; high strain Δ 47.9
T20 T20	181	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_37 Hydrophobic burial looks adequate: 35% exposed (8/23 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 25.8, geometry warning, and strain ΔE = 25.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 380.9 · logP 3.65 · TPSA 33.9	38.0	0.46	2.5324	-0.7035	8	25.81	380.9	3.65	33.9	3.546	0.62	0.38	0.72	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 25.8
T20 T20	182	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z24541677 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 29.1, geometry warning, and strain ΔE = 29.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.4 · logP 2.35 · TPSA 102.1	38.3	0.41	3.4084	-0.7160	9	29.15	385.4	2.35	102.1	2.197	0.58	0.51	0.61	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 29.1
T20 T20	183	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1924 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 19 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 460.4 · logP 2.41 · TPSA 127.8	37.6	0.30	4.1759	-0.5583	11	26.22	460.4	2.41	127.8	2.523	0.52	0.88	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 19 clashes; 1 protein clash; moderate strain Δ 26.2
T20 T20	184	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56908735 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes; 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 432.0 · logP 5.94 · TPSA 72.5	37.4	0.42	3.2822	-0.7129	8	24.82	432.0	5.94	72.5	2.392	0.28	0.78	0.34	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 24.8
T20 T20	185	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29582968 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 28.5, geometry warning, and strain ΔE = 28.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 482.5 · logP 3.79 · TPSA 96.6	37.4	0.34	3.6588	-0.5945	8	28.54	482.5	3.79	96.6	3.152	0.44	0.85	0.44	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 28.5
T20 T20	186	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z426041342 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; 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 407.5 · logP 2.56 · TPSA 95.9	35.3	0.37	3.2857	-0.7238	4	39.69	407.5	2.56	95.9	2.802	0.55	0.38	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; high strain Δ 39.7
T20 T20	187	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; 9 clashes; 2 protein clashes; high strain Δ 34.9, geometry warning, and strain ΔE = 34.9 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	43.4	0.52	3.2476	-0.8980	2	34.93	417.5	2.31	145.0	3.134	0.39	0.88	0.23	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein clashes; high strain Δ 34.9
T20 T20	188	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_155 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 24.4, geometry warning, and strain ΔE = 24.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 353.4 · logP 3.41 · TPSA 80.3	35.7	0.37	3.8104	-0.7466	11	24.37	353.4	3.41	80.3	1.816	0.58	0.43	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 24.4
T20 T20	189	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44848695 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 7 protein contact clashes; moderate strain Δ 23.3, geometry warning, and strain ΔE = 23.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 437.5 · logP 4.18 · TPSA 102.2	37.3	0.48	2.2027	-0.5966	14	23.33	437.5	4.18	102.2	2.378	0.36	0.83	0.32	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 7 protein contact clashes; moderate strain Δ 23.3
T20 T20	190	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31233831 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 3 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 362.5 · logP 2.61 · TPSA 98.0	37.8	0.41	3.7203	-0.8048	10	26.52	362.5	2.61	98.0	2.249	0.58	0.48	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 26.5
T20 T20	191	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC225 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 3 protein clashes; 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 420.0 · logP 1.11 · TPSA 79.0	39.7	0.31	4.4349	-0.7359	8	31.29	420.0	1.11	79.0	4.242	0.70	0.85	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein clashes; high strain Δ 31.3
T20 T20	192	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC360 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 22.3, geometry warning, and strain ΔE = 22.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.5 · logP 3.75 · TPSA 85.0	35.3	0.25	4.7108	-0.6833	11	22.33	416.5	3.75	85.0	2.520	0.55	0.76	0.43	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 22.3
T20 T20	193	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC288 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 28.4, geometry warning, and strain ΔE = 28.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 3.58 · TPSA 92.4	35.9	0.27	4.3092	-0.6506	7	28.36	394.5	3.58	92.4	3.677	0.58	0.66	0.59	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 28.4
T20 T20	194	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57907181 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 28.2, geometry warning, and strain ΔE = 28.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 471.5 · logP 4.29 · TPSA 107.9	33.9	0.37	3.2120	-0.5702	8	28.18	471.5	4.29	107.9	2.979	0.25	0.73	0.37	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 28.2
T20 T20	195	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31271192 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 3 protein clashes; high strain Δ 40.7, geometry warning, and strain ΔE = 40.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.4 · logP 0.39 · TPSA 89.0	31.7	0.32	4.4452	-0.7577	17	40.67	347.4	0.39	89.0	3.783	0.70	0.76	0.37	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 40.7
T20 T20	196	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_481 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; 2 protein clashes; moderate strain Δ 20.2, geometry warning, and strain ΔE = 20.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 466.0 · logP 4.94 · TPSA 111.8	33.0	0.36	4.1043	-0.7081	9	20.19	466.0	4.94	111.8	2.494	0.19	0.85	0.20	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 20.2
T20 T20	197	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK44 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; high strain Δ 38.5, geometry warning, and strain ΔE = 38.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 444.6 · logP 4.09 · TPSA 78.9	35.3	0.40	2.9813	-0.6043	6	38.48	444.6	4.09	78.9	2.913	0.40	0.58	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 38.5
T20 T20	198	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0768 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; high strain Δ 34.6, geometry warning, and strain ΔE = 34.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 381.4 · logP -1.06 · TPSA 170.1	43.7	0.47	3.3454	-0.8358	8	34.58	381.4	-1.06	170.1	2.437	0.56	0.87	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; high strain Δ 34.6
T20 T20	199	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1019 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 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 411.5 · logP 3.78 · TPSA 84.2	43.0	0.50	1.4949	-0.6125	9	26.29	411.5	3.78	84.2	2.191	0.58	0.76	0.45	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 26.3
T20 T20	200	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1083 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 22.6, geometry warning, and strain ΔE = 22.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 336.4 · logP 2.07 · TPSA 71.6	39.8	0.41	3.1106	-0.7830	10	22.58	336.4	2.07	71.6	2.921	0.62	0.76	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 22.6

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.