Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

L. major DHFR · T03

L. major

Protein: Dihydrofolate reductase

Receptor context: 1 cofactors / ions kept for scoring, 11 ligand-like HETATM excluded.

Kept context: A:NDP301

Targets

each capped at 50 ligands

Best-pose candidates

648

one best pose per ligand per target

Synth metric

SA score

direct SA metric

Absolute burial proxy

n_exposed

absolute exposed hydrophobic atoms, not fraction

Pareto front 1

non-dominated ligands across all selected targets

Burial source

FreeSASA 200

Proxy 0 · Missing 0

Metrics coverage

Done 200

Pending 0 · Failed 0 · Missing 0

Diversity shortlist

Novelty 0.45

High novelty 200 · Close analogs 0

New vs legacy top 50

Added 3 · Dropped 3

Stayed 197 of 200 legacy picks

T03

Native Front 1: 26

200 / 648 shortlisted

Best: Z18451981 · score 58.9

Pareto layers observed: 10

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

Diversity: novelty 0.45 · close analogs 0

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

Added: Z48204477, Z19278435, Z56826892 · Dropped: MK138, OSA_Lib_226, Z19351911

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
T03 T03	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18451981 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.5 · logP 3.62 · TPSA 73.8	58.9	0.68	0.5384	-1.1969	4	10.06	364.5	3.62	73.8	2.527	0.62	0.60	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	1 protein clash
T03 T03	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0772 strong docking, well-buried hydrophobics, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 7 protein contact 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 280.3 · logP -0.55 · TPSA 153.2	54.7	0.84	0.4743	-1.6631	0	26.05	280.3	-0.55	153.2	3.061	0.53	0.58	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 26.0
T03 T03	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30000918 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; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 439.3 · logP 2.65 · TPSA 75.7	53.0	0.61	0.8008	-1.0402	1	15.15	439.3	2.65	75.7	1.934	0.62	0.59	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes
T03 T03	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31238035 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 4 protein contact clashes; 1 cofactor-context 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 358.5 · logP 3.43 · TPSA 72.1	53.6	0.68	0.3488	-1.1053	0	26.57	358.5	3.43	72.1	2.499	0.62	0.51	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 26.6
T03 T03	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_164 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; 5 protein contact clashes; moderate strain Δ 22.5, geometry warning, and strain ΔE = 22.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.4 · logP 1.85 · TPSA 108.1	52.4	0.61	0.7620	-1.1224	1	22.49	338.4	1.85	108.1	3.528	0.70	0.70	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 22.5
T03 T03	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57388696 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein contact clashes; high strain Δ 32.7, geometry warning, and strain ΔE = 32.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 314.3 · logP 1.77 · TPSA 99.6	50.3	0.72	-0.0691	-1.1606	2	32.73	314.3	1.77	99.6	2.759	0.73	0.39	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein contact clashes; high strain Δ 32.7
T03 T03	7	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: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.3 · logP 2.23 · TPSA 72.7	50.1	0.51	2.1750	-1.3609	0	17.46	271.3	2.23	72.7	2.818	0.73	0.49	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T03 T03	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_44 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 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 335.2 · logP 3.13 · TPSA 91.1	51.6	0.68	0.6507	-1.2451	1	10.51	335.2	3.13	91.1	3.167	0.58	0.44	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T03 T03	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_122 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash, 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 239.3 · logP 2.01 · TPSA 66.5	50.5	0.67	1.5579	-1.5502	2	18.93	239.3	2.01	66.5	2.636	0.73	0.25	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T03 T03	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC287 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes; 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 235.3 · logP -0.33 · TPSA 98.8	49.7	0.68	1.8122	-1.7150	2	20.30	235.3	-0.33	98.8	3.110	0.73	0.32	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; moderate strain Δ 20.3
T03 T03	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29294093 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 5 protein contact clashes; very favorable intra outlier; high strain Δ 31.5, geometry warning, and strain ΔE = 31.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 491.6 · logP 2.75 · TPSA 122.3	51.5	0.60	1.1848	-0.8849	1	31.49	491.6	2.75	122.3	3.193	0.55	0.62	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; very favorable intra outlier; high strain Δ 31.5
T03 T03	12	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57008911 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 314.3 · logP 1.19 · TPSA 98.7	50.0	0.70	0.1870	-1.1789	4	11.88	314.3	1.19	98.7	1.806	0.66	0.43	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes
T03 T03	13	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_110 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.4 · logP 3.82 · TPSA 110.0	49.9	0.48	2.1987	-1.0631	1	17.95	395.4	3.82	110.0	2.508	0.58	0.68	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T03 T03	14	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56798568 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein contact clashes, geometry warning, and strain ΔE = 19.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 445.6 · logP 2.67 · TPSA 71.8	51.5	0.61	0.5466	-0.9434	0	19.70	445.6	2.67	71.8	2.616	0.58	0.49	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes
T03 T03	15	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27770039 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 24.8, geometry warning, and strain ΔE = 24.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 434.0 · logP 3.09 · TPSA 60.9	50.2	0.56	1.0121	-0.9992	1	24.81	434.0	3.09	60.9	1.974	0.65	0.57	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 24.8
T03 T03	16	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0822 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; 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 281.3 · logP -0.26 · TPSA 144.0	49.9	0.65	1.3243	-1.4201	0	22.76	281.3	-0.26	144.0	2.358	0.60	0.28	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 22.8
T03 T03	17	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_88 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 3.59 · TPSA 49.2	48.2	0.54	1.6762	-1.2031	2	15.18	331.4	3.59	49.2	2.548	0.76	0.33	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T03 T03	18	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_975 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 4.92 · TPSA 37.9	48.1	0.59	1.3950	-1.2377	3	4.24	313.4	4.92	37.9	3.094	0.62	0.48	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T03 T03	19	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29528771 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 3 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 2.98 · TPSA 57.7	48.7	0.57	0.8896	-0.9526	3	14.78	400.5	2.98	57.7	2.251	0.65	0.50	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; 1 cofactor-context clash
T03 T03	20	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK29 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash 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	48.6	0.46	2.2233	-1.1475	3	12.31	342.4	4.31	69.9	2.737	0.76	0.68	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T03 T03	21	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56891524 well-buried hydrophobics, clean safety profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; high strain Δ 31.8, geometry warning, and strain ΔE = 31.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.3 · logP -0.24 · TPSA 71.7	46.1	0.55	2.1582	-1.4826	2	31.77	264.3	-0.24	71.7	3.667	0.76	0.40	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; high strain Δ 31.8
T03 T03	22	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857987 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 352.8 · logP 1.89 · TPSA 89.3	47.9	0.54	1.6543	-1.1888	4	9.70	352.8	1.89	89.3	1.746	0.70	0.50	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T03 T03	23	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1521553711 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 306.8 · logP 1.71 · TPSA 77.3	45.2	0.36	3.2710	-1.2709	0	12.94	306.8	1.71	77.3	3.937	0.70	0.49	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; 1 cofactor-context clash
T03 T03	24	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0368 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes, geometry warning, and strain ΔE = 19.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP -0.14 · TPSA 138.2	43.8	0.38	3.5662	-1.4474	0	19.34	282.3	-0.14	138.2	2.663	0.60	0.55	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T03 T03	25	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1954804578 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 27.3, geometry warning, and strain ΔE = 27.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.3 · logP 0.59 · TPSA 101.2	44.6	0.51	2.6048	-1.4861	0	27.28	264.3	0.59	101.2	2.925	0.67	0.28	0.77	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 27.3
T03 T03	26	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_486 well-buried hydrophobics Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 36.6, geometry warning, and strain ΔE = 36.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 240.3 · logP 1.43 · TPSA 67.7	44.1	0.52	2.6154	-1.5357	1	36.57	240.3	1.43	67.7	3.602	0.73	0.25	0.72	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 36.6
T03 T03	27	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18650921 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.4 · logP 4.36 · TPSA 87.2	54.3	0.63	0.5279	-1.0266	4	13.13	383.4	4.36	87.2	2.556	0.51	0.55	0.35	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	1 protein clash
T03 T03	28	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK156 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; 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 367.4 · logP 2.95 · TPSA 109.9	52.2	0.60	0.8713	-1.0800	0	19.42	367.4	2.95	109.9	2.329	0.58	0.58	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes
T03 T03	29	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z20229393 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.5 · logP 4.65 · TPSA 64.7	49.5	0.59	1.2946	-1.1863	1	8.81	354.5	4.65	64.7	2.369	0.54	0.47	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T03 T03	30	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56811143 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 423.9 · logP 3.53 · TPSA 75.3	51.1	0.65	0.3854	-1.0059	1	14.46	423.9	3.53	75.3	2.288	0.55	0.46	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes
T03 T03	31	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_143 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 6 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 301.3 · logP 0.47 · TPSA 84.2	48.4	0.62	1.0736	-1.2247	2	19.40	301.3	0.47	84.2	3.201	0.73	0.28	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes
T03 T03	32	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC551 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 27.0, geometry warning, and strain ΔE = 27.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 0.38 · TPSA 139.9	47.8	0.53	1.8295	-1.2518	1	26.98	352.4	0.38	139.9	3.526	0.63	0.68	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 27.0
T03 T03	33	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_407 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 5 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 364.2 · logP 3.09 · TPSA 106.8	48.7	0.64	0.8147	-1.2035	2	23.30	364.2	3.09	106.8	3.347	0.58	0.57	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 23.3
T03 T03	34	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z47741866 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; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.1, geometry warning, and strain ΔE = 27.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.4 · logP 2.83 · TPSA 82.6	47.7	0.66	0.4530	-1.1141	2	27.05	369.4	2.83	82.6	2.600	0.52	0.66	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.1
T03 T03	35	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_169 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 20.4, geometry warning, and strain ΔE = 20.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 425.5 · logP 3.31 · TPSA 108.1	48.7	0.51	1.1694	-0.8969	1	20.42	425.5	3.31	108.1	2.209	0.58	0.60	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 20.4
T03 T03	36	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_302 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 1 protein contact clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.6 · logP 3.81 · TPSA 32.7	45.6	0.55	0.9598	-0.9067	2	17.71	398.6	3.81	32.7	4.942	0.62	0.54	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein contact clash; 1 cofactor-context clash
T03 T03	37	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z126938578 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.4 · logP 2.54 · TPSA 76.6	47.2	0.42	2.1482	-0.9842	1	17.42	365.4	2.54	76.6	2.212	0.58	0.65	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T03 T03	38	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0775 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 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 322.4 · logP 0.40 · TPSA 153.1	48.0	0.52	2.5675	-1.4432	1	28.46	322.4	0.40	153.1	2.221	0.60	0.57	0.64	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 28.5
T03 T03	39	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19503272 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 3 protein contact clashes; high strain Δ 35.4, geometry warning, and strain ΔE = 35.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 402.4 · logP 1.77 · TPSA 124.2	45.9	0.66	0.1002	-1.0063	5	35.42	402.4	1.77	124.2	2.333	0.63	0.59	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein contact clashes; high strain Δ 35.4
T03 T03	40	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2019_1 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash 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	44.1	0.51	1.6896	-1.0460	3	16.99	430.3	2.31	103.2	3.416	0.58	0.51	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T03 T03	41	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_29 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; 1 severe cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 2.77 · TPSA 106.8	44.5	0.44	2.4181	-1.1454	3	12.92	326.4	2.77	106.8	3.078	0.58	0.66	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; 1 severe cofactor-context clash
T03 T03	42	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_217 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 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 310.4 · logP 0.99 · TPSA 96.5	45.6	0.51	1.8317	-1.1699	3	17.18	310.4	0.99	96.5	4.361	0.70	0.58	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T03 T03	43	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30858102 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 4 protein contact clashes; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.9 · logP 3.17 · TPSA 89.3	48.7	0.66	0.3581	-1.1063	3	16.57	394.9	3.17	89.3	2.018	0.58	0.49	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; 1 cofactor-context clash
T03 T03	44	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_28 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 3 protein contact clashes, geometry warning, and strain ΔE = 18.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 422.6 · logP 3.87 · TPSA 21.1	43.9	0.45	1.5087	-0.8318	1	18.75	422.6	3.87	21.1	5.321	0.62	0.56	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 3 protein contact clashes
T03 T03	45	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC223 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 20.7, 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 406.0 · logP 0.72 · TPSA 79.0	43.3	0.44	2.0753	-1.0087	3	20.69	406.0	0.72	79.0	4.273	0.70	0.54	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 20.7
T03 T03	46	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0937 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 36.2, geometry warning, and strain ΔE = 36.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.4 · logP 1.17 · TPSA 133.2	45.1	0.56	1.7141	-1.3092	1	36.16	341.4	1.17	133.2	2.570	0.63	0.47	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein clash; high strain Δ 36.2
T03 T03	47	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49547294 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 23.0, geometry warning, and strain ΔE = 23.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 257.2 · logP 1.26 · TPSA 94.8	44.3	0.43	3.3543	-1.4693	2	22.99	257.2	1.26	94.8	2.196	0.73	0.28	0.57	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 23.0
T03 T03	48	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-41 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 43.0, geometry warning, and strain ΔE = 43.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.5 · logP -1.19 · TPSA 103.9	42.2	0.39	2.4440	-1.0333	1	42.95	366.5	-1.19	103.9	5.159	0.70	0.67	0.47	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 43.0
T03 T03	49	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_376 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, 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 350.5 · logP 2.08 · TPSA 108.1	44.5	0.44	2.3768	-1.0905	2	18.88	350.5	2.08	108.1	3.997	0.58	0.65	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T03 T03	50	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_973 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and 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 330.4 · logP 5.25 · TPSA 31.2	45.4	0.67	0.4582	-1.1697	4	12.77	330.4	5.25	31.2	2.976	0.50	0.48	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T03 T03	51	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0566 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 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 280.3 · logP 0.02 · TPSA 150.0	43.7	0.41	3.5339	-1.5174	0	18.53	280.3	0.02	150.0	2.318	0.53	0.55	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T03 T03	52	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_27 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 528.2 · logP 4.23 · TPSA 59.2	42.7	0.57	1.4623	-1.2053	2	7.85	528.2	4.23	59.2	3.171	0.28	0.50	0.33	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T03 T03	53	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56811592 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 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 375.5 · logP 2.47 · TPSA 92.4	36.5	0.38	2.7944	-1.0836	6	18.44	375.5	2.47	92.4	2.554	0.62	0.40	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes
T03 T03	54	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_301 Hydrophobic burial looks adequate: 25% exposed (7/28 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 2 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.6 · logP 3.60 · TPSA 42.5	36.8	0.56	0.9380	-0.9432	7	15.72	412.6	3.60	42.5	4.885	0.55	0.61	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes
T03 T03	55	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-37 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 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 384.9 · logP -0.25 · TPSA 83.7	41.3	0.31	3.0291	-1.0098	1	33.39	384.9	-0.25	83.7	5.096	0.70	0.68	0.59	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 33.4
T03 T03	56	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC426 Hydrophobic burial looks adequate: 29% exposed (5/17 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 0.38 · TPSA 139.9	37.6	0.35	2.7827	-1.0279	5	13.13	352.4	0.38	139.9	3.600	0.63	0.52	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T03 T03	57	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_34 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein contact clash; 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 433.5 · logP 1.79 · TPSA 56.2	49.4	0.56	0.7240	-0.8574	2	21.83	433.5	1.79	56.2	4.590	0.73	0.69	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 21.8
T03 T03	58	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19574387 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 404.5 · logP 4.70 · TPSA 52.2	47.2	0.46	1.6854	-0.9762	0	19.27	404.5	4.70	52.2	2.404	0.51	0.62	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T03 T03	59	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z133904856 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 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 392.9 · logP 3.44 · TPSA 66.5	49.0	0.59	1.2125	-1.1360	2	38.04	392.9	3.44	66.5	1.861	0.65	0.57	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; high strain Δ 38.0
T03 T03	60	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27811123 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 25.7, geometry warning, and strain ΔE = 25.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 464.0 · logP 3.60 · TPSA 79.0	48.8	0.57	0.7204	-0.8827	0	25.72	464.0	3.60	79.0	2.120	0.47	0.55	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 25.7
T03 T03	61	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_41 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 1.84 · TPSA 109.6	47.6	0.45	2.2644	-1.1475	3	19.56	326.4	1.84	109.6	2.866	0.70	0.75	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T03 T03	62	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57906434 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 5 protein contact clashes; moderate strain Δ 25.4, geometry warning, and strain ΔE = 25.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 372.4 · logP 2.94 · TPSA 102.4	46.8	0.59	0.6625	-1.0192	2	25.37	372.4	2.94	102.4	2.206	0.58	0.49	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; moderate strain Δ 25.4
T03 T03	63	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z21486077 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 30.1, geometry warning, and strain ΔE = 30.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 405.5 · logP 2.42 · TPSA 120.1	46.0	0.62	0.3739	-1.0290	3	30.08	405.5	2.42	120.1	2.415	0.52	0.62	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 30.1
T03 T03	64	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z235511374 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.1, geometry warning, and strain ΔE = 31.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 3.44 · TPSA 75.1	45.7	0.60	1.1186	-1.2081	2	31.10	331.4	3.44	75.1	2.294	0.58	0.41	0.57	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 31.1
T03 T03	65	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z653340682 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 319.4 · logP 2.54 · TPSA 83.6	44.7	0.44	2.0689	-1.1168	1	14.54	319.4	2.54	83.6	2.598	0.58	0.49	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T03 T03	66	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275025498 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 37.5, geometry warning, and strain ΔE = 37.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 429.9 · logP 3.57 · TPSA 98.5	45.7	0.51	1.7438	-1.0533	1	37.53	429.9	3.57	98.5	2.415	0.55	0.52	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; high strain Δ 37.5
T03 T03	67	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0409 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; 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 313.4 · logP 0.40 · TPSA 146.9	47.7	0.60	1.9540	-1.4959	0	29.09	313.4	0.40	146.9	2.609	0.53	0.55	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 29.1
T03 T03	68	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56823891 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 20.4, geometry warning, and strain ΔE = 20.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.5 · logP 3.76 · TPSA 62.5	43.7	0.41	2.0597	-0.9188	2	20.37	412.5	3.76	62.5	2.664	0.62	0.52	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 20.4
T03 T03	69	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; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 22.9 and strain ΔE = 22.9 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	42.0	0.38	2.2573	-0.8503	5	22.89	468.7	6.09	66.8	5.436	0.40	0.71	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 22.9
T03 T03	70	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0565 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 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 281.3 · logP 0.15 · TPSA 144.2	46.9	0.55	2.4224	-1.5275	0	20.30	281.3	0.15	144.2	2.469	0.53	0.55	0.59	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 20.3
T03 T03	71	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC392 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 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 428.5 · logP 4.30 · TPSA 108.8	45.5	0.60	0.7890	-0.9926	3	12.10	428.5	4.30	108.8	3.823	0.48	0.59	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes
T03 T03	72	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49596806 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 24.9, geometry warning, and strain ΔE = 24.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 460.6 · logP 2.02 · TPSA 111.5	44.7	0.39	2.2821	-0.8865	1	24.92	460.6	2.02	111.5	2.490	0.55	0.63	0.46	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 24.9
T03 T03	73	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1621 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 33.1, geometry warning, and strain ΔE = 33.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.4 · logP 2.87 · TPSA 67.2	42.3	0.38	2.1212	-0.9602	1	33.07	374.4	2.87	67.2	2.672	0.62	0.55	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; high strain Δ 33.1
T03 T03	74	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK179 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 5 protein contact clashes, geometry warning, and strain ΔE = 18.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 456.6 · logP 4.07 · TPSA 70.2	40.9	0.48	1.4799	-0.9140	2	18.74	456.6	4.07	70.2	2.912	0.25	0.67	0.35	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes
T03 T03	75	3 Front 3	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; 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 425.9 · logP 5.37 · TPSA 86.6	42.5	0.39	2.3193	-0.9634	0	19.92	425.9	5.37	86.6	2.082	0.28	0.70	0.38	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T03 T03	76	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0406 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 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 327.4 · logP 0.46 · TPSA 144.0	45.7	0.56	2.1689	-1.4266	1	28.16	327.4	0.46	144.0	2.569	0.53	0.55	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 28.2
T03 T03	77	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0552 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 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 280.3 · logP 0.02 · TPSA 150.0	47.6	0.58	2.2300	-1.5210	0	30.49	280.3	0.02	150.0	2.351	0.53	0.55	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.5
T03 T03	78	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_136 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 400.5 · logP 2.26 · TPSA 125.2	39.6	0.25	3.5860	-0.9770	2	14.21	400.5	2.26	125.2	3.190	0.52	0.68	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash
T03 T03	79	3 Front 3	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC475 Hydrophobic burial looks adequate: 31% exposed (9/29 atoms). No penalty flagged. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 2 protein contact clashes; high strain Δ 30.8 and strain ΔE = 30.8 kcal/mol. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 493.8 · logP 6.94 · TPSA 29.5	38.0	0.64	-0.0068	-0.8437	9	30.78	493.8	6.94	29.5	4.198	0.14	0.60	0.22	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 4 clashes; 2 protein contact clashes; high strain Δ 30.8
T03 T03	80	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56911531 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 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 347.4 · logP 2.81 · TPSA 90.3	39.9	0.48	2.4234	-1.2530	5	24.41	347.4	2.81	90.3	2.994	0.58	0.47	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 24.4
T03 T03	81	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK217 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 426.5 · logP 4.61 · TPSA 95.7	42.3	0.44	2.1669	-1.0289	2	12.86	426.5	4.61	95.7	3.566	0.48	0.57	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T03 T03	82	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_98 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 3 protein clashes; 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 377.4 · logP 3.25 · TPSA 83.4	37.3	0.15	4.3103	-0.9561	0	34.00	377.4	3.25	83.4	2.709	0.58	0.52	0.71	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 34.0
T03 T03	83	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_303 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 5 protein contact clashes, 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 397.6 · logP 4.83 · TPSA 28.2	41.0	0.47	1.7738	-0.9815	1	18.89	397.6	4.83	28.2	4.528	0.43	0.51	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 5 protein contact clashes
T03 T03	84	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56920485 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 42.5, geometry warning, and strain ΔE = 42.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 1.17 · TPSA 92.0	40.0	0.35	2.8943	-1.1257	1	42.45	348.4	1.17	92.0	3.762	0.70	0.50	0.50	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 42.5
T03 T03	85	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18551701 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein contact clashes; moderate strain Δ 26.8, geometry warning, and strain ΔE = 26.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 498.1 · logP 4.09 · TPSA 88.6	38.2	0.63	0.5296	-0.9965	6	26.82	498.1	4.09	88.6	2.776	0.25	0.65	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; moderate strain Δ 26.8
T03 T03	86	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC288 Hydrophobic burial looks adequate: 23% exposed (5/22 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 3.58 · TPSA 92.4	36.4	0.40	2.1636	-0.9812	5	13.96	394.5	3.58	92.4	3.677	0.58	0.41	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T03 T03	87	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-36 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; high strain Δ 35.8, geometry warning, and strain ΔE = 35.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.5 · logP -0.90 · TPSA 83.7	39.9	0.31	3.2865	-1.0934	1	35.82	350.5	-0.90	83.7	5.080	0.70	0.61	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; high strain Δ 35.8
T03 T03	88	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_35 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; high strain Δ 31.8, geometry warning, and strain ΔE = 31.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.2 · logP 0.51 · TPSA 136.4	45.1	0.54	2.0699	-1.3784	3	31.76	301.2	0.51	136.4	3.504	0.66	0.58	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 31.8
T03 T03	89	4 Front 4	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; 1 protein clash; high strain Δ 31.8, geometry warning, and strain ΔE = 31.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.4 · logP 1.45 · TPSA 91.8	44.6	0.50	1.5619	-1.0544	2	31.80	360.4	1.45	91.8	3.478	0.70	0.48	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; high strain Δ 31.8
T03 T03	90	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_35 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 44.0, geometry warning, and strain ΔE = 44.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 461.4 · logP 1.34 · TPSA 79.6	45.1	0.54	0.8767	-0.8596	2	43.98	461.4	1.34	79.6	4.693	0.70	0.59	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 44.0
T03 T03	91	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_114 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 5 protein contact clashes; 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 442.5 · logP 3.42 · TPSA 113.1	45.3	0.50	1.5635	-0.8942	3	33.81	442.5	3.42	113.1	2.829	0.55	0.70	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 33.8
T03 T03	92	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_45 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.4 · logP 1.15 · TPSA 117.4	47.6	0.48	1.9773	-1.1501	3	19.66	324.4	1.15	117.4	2.769	0.70	0.73	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T03 T03	93	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56882059 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 26.5, geometry warning, and strain ΔE = 26.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 424.5 · logP 4.23 · TPSA 77.8	44.7	0.46	1.9063	-1.0010	0	26.47	424.5	4.23	77.8	2.391	0.36	0.67	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 26.5
T03 T03	94	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_34 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; 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 286.3 · logP 1.63 · TPSA 91.2	44.9	0.36	3.1849	-1.2639	2	23.09	286.3	1.63	91.2	1.924	0.73	0.58	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 23.1
T03 T03	95	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_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; 13 clashes; 4 protein contact clashes; high strain Δ 49.0, geometry warning, and strain ΔE = 49.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 430.5 · logP 2.24 · TPSA 113.7	43.3	0.51	1.2708	-0.9649	1	49.02	430.5	2.24	113.7	2.836	0.55	0.56	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 49.0
T03 T03	96	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26394837 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 23.5, geometry warning, and strain ΔE = 23.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.4 · logP 2.08 · TPSA 94.3	43.1	0.54	1.0553	-0.9948	5	23.52	368.4	2.08	94.3	2.736	0.62	0.60	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 23.5
T03 T03	97	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19315064 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; 5 protein contact 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 456.6 · logP 3.84 · TPSA 92.3	44.5	0.51	1.4484	-0.9602	1	39.75	456.6	3.84	92.3	2.193	0.44	0.64	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 39.7
T03 T03	98	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_89 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 18 clashes; 2 protein contact 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 462.7 · logP 0.57 · TPSA 41.2	43.2	0.50	1.4524	-0.9133	3	33.65	462.7	0.57	41.2	5.615	0.70	0.64	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 2 protein contact clashes; high strain Δ 33.6
T03 T03	99	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28624387 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein contact clashes; 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 467.5 · logP 3.01 · TPSA 97.8	43.6	0.50	1.1453	-0.8517	1	33.62	467.5	3.01	97.8	2.349	0.44	0.57	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 33.6
T03 T03	100	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56574044 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 31.8, geometry warning, and strain ΔE = 31.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 556.1 · logP 3.78 · TPSA 121.9	44.0	0.51	0.9445	-0.8110	1	31.78	556.1	3.78	121.9	2.386	0.40	0.61	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 31.8
T03 T03	101	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_4 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 23.5, geometry warning, and strain ΔE = 23.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 461.5 · logP 2.78 · TPSA 104.0	44.0	0.44	1.8058	-0.9400	1	23.52	461.5	2.78	104.0	2.449	0.55	0.50	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 23.5
T03 T03	102	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z58489916 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 20.1, geometry warning, and strain ΔE = 20.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 415.6 · logP 3.66 · TPSA 79.4	41.9	0.40	2.2024	-0.9524	3	20.10	415.6	3.66	79.4	2.345	0.62	0.50	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 20.1
T03 T03	103	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_70 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein contact clash; 1 cofactor-context 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 474.5 · logP 3.78 · TPSA 35.3	41.0	0.54	0.8095	-0.8497	2	26.17	474.5	3.78	35.3	5.647	0.50	0.50	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein contact clash; 1 cofactor-context clash; moderate strain Δ 26.2
T03 T03	104	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_23 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 20.1, geometry warning, and strain ΔE = 20.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 437.6 · logP 4.56 · TPSA 36.4	41.1	0.58	0.7431	-0.9372	5	20.10	437.6	4.56	36.4	2.324	0.43	0.51	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 20.1
T03 T03	105	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_82 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 4 protein contact 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 504.7 · logP 2.13 · TPSA 55.4	41.5	0.39	1.8873	-0.7733	1	28.55	504.7	2.13	55.4	5.872	0.58	0.71	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 4 protein contact clashes; moderate strain Δ 28.6
T03 T03	106	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z71577027 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; high strain Δ 42.8, geometry warning, and strain ΔE = 42.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.4 · logP 2.84 · TPSA 108.4	41.7	0.42	2.0797	-1.0642	1	42.84	369.4	2.84	108.4	1.882	0.58	0.49	0.64	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 42.8
T03 T03	107	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_62 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 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 360.8 · logP 2.50 · TPSA 109.6	43.2	0.44	2.5075	-1.1570	2	26.04	360.8	2.50	109.6	3.099	0.58	0.54	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 26.0
T03 T03	108	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_53 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein contact 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 463.7 · logP 0.99 · TPSA 38.4	43.4	0.48	1.1588	-0.7807	2	27.17	463.7	0.99	38.4	5.536	0.70	0.55	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein contact clash; moderate strain Δ 27.2
T03 T03	109	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_32 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 22.4, geometry warning, and strain ΔE = 22.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 466.6 · logP 2.53 · TPSA 88.9	40.9	0.52	1.2609	-0.9208	5	22.39	466.6	2.53	88.9	3.054	0.55	0.54	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 22.4
T03 T03	110	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_148 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 16 clashes; 5 protein contact clashes; moderate strain Δ 20.9, geometry warning, and strain ΔE = 20.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 464.6 · logP 2.65 · TPSA 70.9	41.4	0.42	1.7934	-0.8325	4	20.92	464.6	2.65	70.9	2.944	0.58	0.64	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 5 protein contact clashes; moderate strain Δ 20.9
T03 T03	111	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2140 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; 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 393.5 · logP 2.26 · TPSA 87.3	39.6	0.47	1.5535	-0.9242	5	22.39	393.5	2.26	87.3	3.060	0.58	0.48	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 22.4
T03 T03	112	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_120 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 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 459.5 · logP 3.38 · TPSA 101.7	40.6	0.52	1.2404	-0.9257	5	23.00	459.5	3.38	101.7	2.454	0.44	0.62	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 23.0
T03 T03	113	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16379965 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, geometry warning, and strain ΔE = 19.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 382.5 · logP 4.39 · TPSA 80.9	40.4	0.40	2.3291	-1.0300	2	19.77	382.5	4.39	80.9	2.348	0.40	0.57	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T03 T03	114	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26825047 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 463.0 · logP 3.75 · TPSA 92.3	40.5	0.42	2.0511	-0.9465	3	15.96	463.0	3.75	92.3	2.330	0.44	0.54	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash
T03 T03	115	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30000773 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 28.3, geometry warning, and strain ΔE = 28.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 429.3 · logP 3.20 · TPSA 75.7	46.1	0.48	1.6428	-1.0043	2	28.30	429.3	3.20	75.7	2.000	0.62	0.59	0.79	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 28.3
T03 T03	116	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_228 Hydrophobic burial looks adequate: 13% exposed (4/30 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein contact clash; moderate strain Δ 29.3, geometry warning, and strain ΔE = 29.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 462.7 · logP 1.53 · TPSA 15.4	41.1	0.52	0.8308	-0.8129	4	29.35	462.7	1.53	15.4	5.369	0.70	0.53	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein contact clash; moderate strain Δ 29.3
T03 T03	117	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27235667 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 22.2, geometry warning, and strain ΔE = 22.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 413.5 · logP 1.23 · TPSA 99.9	38.2	0.27	3.4040	-0.9966	2	22.25	413.5	1.23	99.9	2.756	0.70	0.30	0.75	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 22.2
T03 T03	118	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK190 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein contact clashes; 1 cofactor-context 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 520.1 · logP 7.11 · TPSA 58.6	38.1	0.52	0.9101	-0.8169	3	20.67	520.1	7.11	58.6	2.932	0.04	0.80	0.25	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 20.7
T03 T03	119	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_306 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 7 protein contact clashes; 1 cofactor-context clash, 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 438.6 · logP 4.29 · TPSA 20.6	39.7	0.39	1.8948	-0.8140	1	19.95	438.6	4.29	20.6	4.916	0.43	0.61	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; 1 cofactor-context clash
T03 T03	120	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK214 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; 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 409.5 · logP 3.80 · TPSA 100.6	40.5	0.29	3.3665	-1.0381	2	21.13	409.5	3.80	100.6	3.606	0.66	0.57	0.61	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 21.1
T03 T03	121	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC541 Hydrophobic burial looks adequate: 23% exposed (6/26 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: 1 protein clash; high strain Δ 30.3 and strain ΔE = 30.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 439.8 · logP 6.86 · TPSA 20.3	39.9	0.55	0.7826	-0.8922	6	30.26	439.8	6.86	20.3	3.715	0.28	0.37	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	1 protein clash; high strain Δ 30.3
T03 T03	122	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_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; 11 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 344.4 · logP 1.35 · TPSA 117.3	42.7	0.32	3.1067	-1.0887	2	21.10	344.4	1.35	117.3	3.991	0.70	0.68	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 21.1
T03 T03	123	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0581 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 27.6, geometry warning, and strain ΔE = 27.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.3 · logP -0.56 · TPSA 164.2	41.6	0.37	3.6084	-1.4053	0	27.65	297.3	-0.56	164.2	2.625	0.53	0.55	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 27.6
T03 T03	124	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_180 Hydrophobic burial looks adequate: 29% exposed (5/17 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 378.3 · logP 4.68 · TPSA 53.8	35.7	0.41	2.5868	-1.1292	5	13.91	378.3	4.68	53.8	3.340	0.46	0.46	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T03 T03	125	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0624 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 29.3, geometry warning, and strain ΔE = 29.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.5 · logP 2.16 · TPSA 144.0	42.2	0.46	2.7128	-1.2552	0	29.27	395.5	2.16	144.0	2.694	0.42	0.58	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 29.3
T03 T03	126	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_36 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 3 clashes; 1 protein clash; high strain Δ 46.6, geometry warning, and strain ΔE = 46.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.3 · logP -0.54 · TPSA 165.8	40.4	0.57	1.5405	-1.2884	5	46.64	347.3	-0.54	165.8	3.707	0.56	0.68	0.34	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; high strain Δ 46.6
T03 T03	127	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK136 Hydrophobic burial looks adequate: 17% exposed (4/24 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 4.98 · TPSA 85.0	37.1	0.35	2.7587	-1.0108	4	14.02	409.5	4.98	85.0	3.291	0.48	0.60	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T03 T03	128	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0577 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; high strain Δ 38.7, geometry warning, and strain ΔE = 38.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 1.24 · TPSA 144.0	42.3	0.50	2.0335	-1.2428	1	38.71	355.4	1.24	144.0	2.631	0.53	0.55	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash; high strain Δ 38.7
T03 T03	129	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56896726 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, 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 443.6 · logP 2.99 · TPSA 88.6	37.6	0.37	2.4522	-0.9345	5	19.35	443.6	2.99	88.6	2.176	0.55	0.51	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T03 T03	130	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK153 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 4.74 · TPSA 96.0	39.9	0.58	1.2555	-1.0994	7	16.46	409.5	4.74	96.0	3.552	0.48	0.66	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T03 T03	131	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_316 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 427.6 · logP 2.76 · TPSA 44.1	41.1	0.39	2.3763	-0.9617	2	17.95	427.6	2.76	44.1	5.217	0.62	0.59	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash
T03 T03	132	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57985071 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 17 clashes; 1 protein clash and geometry warning. 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	31.2	0.26	3.1019	-0.8078	4	15.38	486.6	5.51	77.6	2.909	0.17	0.70	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein clash
T03 T03	133	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC490 Hydrophobic burial looks adequate: 23% exposed (5/22 atoms). No penalty flagged. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 3.58 · TPSA 92.4	35.4	0.40	2.4368	-1.0364	5	16.40	394.5	3.58	92.4	3.774	0.58	0.37	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T03 T03	134	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_16 Hydrophobic burial looks adequate: 31% exposed (9/29 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 17 clashes; 1 protein contact clash; moderate strain Δ 22.3, geometry warning, and strain ΔE = 22.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.6 · logP 3.09 · TPSA 8.9	32.8	0.50	1.0996	-0.8566	9	22.28	412.6	3.09	8.9	5.483	0.62	0.51	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein contact clash; moderate strain Δ 22.3
T03 T03	135	4 Front 4	Binding Weak Geometry Bad Data Complete Action Reject	OSA_Lib_78 well-buried hydrophobics Details Why selected: partial native-contact recall and well-buried hydrophobics. Main concern: geometry warning; 23 clashes; 1 protein clash; moderate strain Δ 21.9, geometry warning, and strain ΔE = 21.9 kcal/mol. Action: Reject this pose unless there is a compelling external reason to rescue the chemotype. MW 503.7 · logP 3.54 · TPSA 54.2	32.5	0.16	3.6060	-0.7487	1	21.89	503.7	3.54	54.2	5.091	0.47	0.56	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 23 clashes; 1 protein clash; moderate strain Δ 21.9
T03 T03	136	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2786555116 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; 3 protein contact clashes; high strain Δ 33.0, geometry warning, and strain ΔE = 33.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 420.9 · logP 3.94 · TPSA 85.6	44.8	0.52	1.2459	-0.9541	3	32.99	420.9	3.94	85.6	3.495	0.58	0.72	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 33.0
T03 T03	137	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_114 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context 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 407.5 · logP 3.79 · TPSA 100.0	43.3	0.39	2.1518	-0.8953	2	26.76	407.5	3.79	100.0	3.477	0.55	0.76	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 26.8
T03 T03	138	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_171 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; 6 protein contact clashes; 1 cofactor-context clash; high strain Δ 40.0, geometry warning, and strain ΔE = 40.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 470.6 · logP 1.54 · TPSA 88.9	43.3	0.42	1.5887	-0.8090	2	39.99	470.6	1.54	88.9	3.745	0.70	0.67	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; 1 cofactor-context clash; high strain Δ 40.0
T03 T03	139	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_22 Hydrophobic burial looks adequate: 18% exposed (4/22 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 34.5, geometry warning, and strain ΔE = 34.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.5 · logP 1.60 · TPSA 126.5	42.6	0.53	1.3825	-1.0187	4	34.46	418.5	1.60	126.5	3.557	0.63	0.60	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 34.5
T03 T03	140	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK178 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; 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 384.5 · logP -0.23 · TPSA 97.4	43.6	0.43	2.1564	-1.0335	3	29.77	384.5	-0.23	97.4	3.677	0.70	0.67	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 29.8
T03 T03	141	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_98 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 21.0, geometry warning, and strain ΔE = 21.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.5 · logP 2.41 · TPSA 112.8	41.9	0.34	2.9035	-1.0368	2	20.99	369.5	2.41	112.8	3.487	0.58	0.70	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 21.0
T03 T03	142	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56853873 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 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 416.5 · logP 2.68 · TPSA 80.2	43.1	0.43	1.9005	-0.9633	1	30.82	416.5	2.68	80.2	2.238	0.55	0.49	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; high strain Δ 30.8
T03 T03	143	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27832296 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; 5 protein contact clashes; high strain Δ 37.0, geometry warning, and strain ΔE = 37.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 526.4 · logP 2.24 · TPSA 114.0	43.8	0.49	1.2606	-0.8711	2	37.00	526.4	2.24	114.0	2.106	0.55	0.56	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 37.0
T03 T03	144	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_34 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 386.5 · logP 3.49 · TPSA 79.8	40.5	0.37	2.3019	-0.9398	3	18.04	386.5	3.49	79.8	3.268	0.58	0.59	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T03 T03	145	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_2 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; high strain Δ 31.5, geometry warning, and strain ΔE = 31.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.5 · logP 4.63 · TPSA 62.7	39.4	0.30	2.8678	-0.8761	0	31.48	419.5	4.63	62.7	3.032	0.46	0.57	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; high strain Δ 31.5
T03 T03	146	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29007297 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; high strain Δ 45.5, geometry warning, and strain ΔE = 45.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 441.9 · logP 1.57 · TPSA 104.8	42.8	0.47	1.8457	-0.9716	2	45.46	441.9	1.57	104.8	2.131	0.63	0.57	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 45.5
T03 T03	147	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_188 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 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 423.5 · logP 3.18 · TPSA 72.5	39.7	0.39	2.1615	-0.8920	3	24.78	423.5	3.18	72.5	3.957	0.62	0.54	0.64	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 24.8
T03 T03	148	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1530532754 Hydrophobic burial looks adequate: 29% exposed (6/21 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 30.0, geometry warning, and strain ΔE = 30.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 405.0 · logP 2.53 · TPSA 31.1	39.0	0.49	1.6401	-1.0028	6	29.98	405.0	2.53	31.1	3.424	0.62	0.56	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 30.0
T03 T03	149	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_59 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 370.4 · logP 3.12 · TPSA 102.5	39.2	0.30	3.4444	-1.0988	2	19.63	370.4	3.12	102.5	2.148	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; 2 protein clashes
T03 T03	150	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_3 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 42.7, geometry warning, and strain ΔE = 42.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 363.4 · logP 2.73 · TPSA 106.0	38.3	0.28	3.0620	-0.9860	1	42.73	363.4	2.73	106.0	2.611	0.58	0.57	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 42.7
T03 T03	151	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19316109 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; high strain Δ 33.9, geometry warning, and strain ΔE = 33.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 444.5 · logP 2.38 · TPSA 101.5	43.3	0.40	2.3583	-0.9703	1	33.86	444.5	2.38	101.5	2.200	0.55	0.55	0.46	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 33.9
T03 T03	152	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_173 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; high strain Δ 47.1, geometry warning, and strain ΔE = 47.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 424.5 · logP -0.02 · TPSA 65.0	40.5	0.36	2.1374	-0.8574	2	47.09	424.5	-0.02	65.0	4.694	0.73	0.69	0.60	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 47.1
T03 T03	153	5 Front 5	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; 3 clashes; 1 protein clash; high strain Δ 30.7, geometry warning, and strain ΔE = 30.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.4 · logP 2.35 · TPSA 102.1	41.8	0.53	1.4808	-1.0512	5	30.70	385.4	2.35	102.1	2.197	0.58	0.54	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; high strain Δ 30.7
T03 T03	154	5 Front 5	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; 13 clashes; 1 protein clash; high strain Δ 32.9, geometry warning, and strain ΔE = 32.9 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	43.5	0.45	2.3772	-1.1050	2	32.94	350.5	2.08	108.1	3.977	0.58	0.65	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; high strain Δ 32.9
T03 T03	155	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_4 Hydrophobic burial looks adequate: 29% exposed (5/17 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 22.2, geometry warning, and strain ΔE = 22.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 378.8 · logP 1.92 · TPSA 106.4	35.9	0.34	3.0036	-1.1011	5	22.21	378.8	1.92	106.4	3.707	0.70	0.40	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 22.2
T03 T03	156	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27116094 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 20.5, geometry warning, and strain ΔE = 20.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 482.6 · logP 3.01 · TPSA 99.7	37.0	0.58	0.5780	-0.8793	8	20.46	482.6	3.01	99.7	3.046	0.44	0.59	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 20.5
T03 T03	157	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_165 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 27.0, geometry warning, and strain ΔE = 27.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.6 · logP 0.95 · TPSA 61.2	37.0	0.24	3.2994	-0.8891	5	27.03	409.6	0.95	61.2	3.819	0.73	0.73	0.64	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 27.0
T03 T03	158	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_77 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 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 464.7 · logP 1.20 · TPSA 55.4	41.3	0.37	2.2562	-0.8573	2	27.20	464.7	1.20	55.4	5.664	0.70	0.64	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 27.2
T03 T03	159	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_136 Hydrophobic burial looks adequate: 17% exposed (5/30 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 2 protein contact clashes; moderate strain Δ 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 461.7 · logP 2.80 · TPSA 14.2	39.0	0.47	1.1986	-0.7783	5	22.06	461.7	2.80	14.2	5.002	0.58	0.62	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein contact clashes; moderate strain Δ 22.1
T03 T03	160	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_47 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; high strain Δ 31.8, geometry warning, and strain ΔE = 31.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 338.8 · logP 2.78 · TPSA 88.8	36.8	0.25	3.8074	-1.1510	1	31.79	338.8	2.78	88.8	3.346	0.58	0.50	0.60	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 31.8
T03 T03	161	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16286645 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 21.2, geometry warning, and strain ΔE = 21.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 435.4 · logP 3.01 · TPSA 111.0	34.7	0.27	3.0300	-0.8279	6	21.22	435.4	3.01	111.0	2.379	0.55	0.65	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 21.2
T03 T03	162	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_9 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; high strain Δ 37.4, geometry warning, and strain ΔE = 37.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.7 · logP 1.98 · TPSA 12.1	38.7	0.36	2.4019	-0.9318	2	37.39	419.7	1.98	12.1	5.540	0.73	0.55	0.73	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 37.4
T03 T03	163	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_222 Hydrophobic burial looks adequate: 13% exposed (4/30 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 16 clashes; 1 protein contact clash; high strain Δ 31.1, geometry warning, and strain ΔE = 31.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 477.7 · logP 1.38 · TPSA 38.4	40.3	0.49	1.1177	-0.8276	4	31.10	477.7	1.38	38.4	5.633	0.70	0.56	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein contact clash; high strain Δ 31.1
T03 T03	164	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0626 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 29.5, geometry warning, and strain ΔE = 29.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.5 · logP 1.63 · TPSA 144.0	39.7	0.48	2.6033	-1.3222	3	29.45	369.5	1.63	144.0	3.134	0.50	0.58	0.34	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 29.5
T03 T03	165	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27434678 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 39.4, geometry warning, and strain ΔE = 39.4 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	35.2	0.54	1.0147	-0.9124	5	39.43	460.5	4.22	113.7	2.782	0.25	0.61	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 39.4
T03 T03	166	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_102 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 25.4, geometry warning, and strain ΔE = 25.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 478.0 · logP 4.40 · TPSA 72.3	34.3	0.49	1.4096	-0.9165	6	25.41	478.0	4.40	72.3	3.340	0.25	0.66	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 25.4
T03 T03	167	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28905387 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 22 clashes; 4 protein contact clashes; moderate strain Δ 23.8, geometry warning, and strain ΔE = 23.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 492.7 · logP 4.51 · TPSA 57.7	34.5	0.36	2.2102	-0.7892	2	23.84	492.7	4.51	57.7	4.680	0.32	0.52	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 22 clashes; 4 protein contact clashes; moderate strain Δ 23.8
T03 T03	168	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_127 reasonable synthesis profile Details Why selected: Some docking support 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 355.5 · logP 4.11 · TPSA 74.8	32.8	0.42	2.3345	-1.0636	7	17.38	355.5	4.11	74.8	2.268	0.43	0.40	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T03 T03	169	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_85 Hydrophobic burial looks adequate: 19% exposed (6/32 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 17 clashes; 3 protein contact clashes; 1 cofactor-context clash; 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 502.7 · logP 1.59 · TPSA 32.4	36.0	0.39	1.7187	-0.7234	6	23.17	502.7	1.59	32.4	6.010	0.70	0.64	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 23.2
T03 T03	170	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0371 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; high strain Δ 32.0, geometry warning, and strain ΔE = 32.0 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	40.5	0.35	3.7178	-1.4146	0	32.01	296.3	-0.68	170.0	2.520	0.53	0.55	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 3 protein clashes; high strain Δ 32.0
T03 T03	171	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_142 Hydrophobic burial looks adequate: 14% exposed (4/29 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein clash; high strain Δ 37.4, geometry warning, and strain ΔE = 37.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 448.7 · logP 0.99 · TPSA 15.4	35.6	0.35	2.2235	-0.8040	4	37.41	448.7	0.99	15.4	5.395	0.73	0.48	0.69	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 37.4
T03 T03	172	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_24 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; moderate strain Δ 20.9, geometry warning, and strain ΔE = 20.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 490.6 · logP 3.33 · TPSA 102.7	34.9	0.16	3.8062	-0.7954	2	20.93	490.6	3.33	102.7	2.117	0.44	0.59	0.55	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 20.9
T03 T03	173	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_225 Hydrophobic burial looks adequate: 15% exposed (5/33 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 17 clashes; 4 protein contact 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 517.8 · logP 1.21 · TPSA 18.6	37.0	0.38	1.8195	-0.7101	5	28.62	517.8	1.21	18.6	5.606	0.70	0.59	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 4 protein contact clashes; moderate strain Δ 28.6
T03 T03	174	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC471 Hydrophobic burial looks adequate: 30% exposed (9/30 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein clash; 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 491.9 · logP 8.09 · TPSA 20.3	33.9	0.53	1.1029	-0.9091	9	38.30	491.9	8.09	20.3	4.140	0.14	0.60	0.20	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 5 clashes; 1 protein clash; high strain Δ 38.3
T03 T03	175	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_305 Hydrophobic burial looks adequate: 17% exposed (5/30 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 21.0, geometry warning, and strain ΔE = 21.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 438.6 · logP 4.29 · TPSA 20.6	32.0	0.36	2.2845	-0.8230	5	21.04	438.6	4.29	20.6	4.941	0.43	0.50	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 21.0
T03 T03	176	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK221 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context 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 451.6 · logP 4.67 · TPSA 100.6	28.3	0.42	1.8286	-0.8529	12	19.86	451.6	4.67	100.6	3.442	0.48	0.66	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash
T03 T03	177	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_43 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 17 clashes; 3 protein contact clashes; moderate strain Δ 22.9, geometry warning, and strain ΔE = 22.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 489.7 · logP 3.15 · TPSA 54.2	32.8	0.41	1.7643	-0.7635	8	22.93	489.7	3.15	54.2	5.100	0.47	0.77	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 3 protein contact clashes; moderate strain Δ 22.9
T03 T03	178	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC585 35% of hydrophobic surface appears solvent-exposed (11/31 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 35.9 and strain ΔE = 35.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 507.9 · logP 8.56 · TPSA 20.3	28.1	0.55	0.4071	-0.7590	11	35.86	507.9	8.56	20.3	3.889	0.07	0.37	0.23	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 35.9
T03 T03	179	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z104500108 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 35.6, geometry warning, and strain ΔE = 35.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.4 · logP 3.37 · TPSA 93.1	41.3	0.48	1.6251	-1.0097	7	35.65	368.4	3.37	93.1	2.426	0.70	0.75	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; high strain Δ 35.6
T03 T03	180	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_38 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 28.5, 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 432.6 · logP 3.36 · TPSA 75.1	39.9	0.35	2.2201	-0.8551	2	28.55	432.6	3.36	75.1	3.906	0.58	0.64	0.56	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
T03 T03	181	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_126 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; 1 protein clash; moderate strain Δ 22.0, geometry warning, and strain ΔE = 22.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 454.5 · logP 1.30 · TPSA 163.1	41.4	0.30	2.7998	-0.8527	3	22.01	454.5	1.30	163.1	2.784	0.56	0.82	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 22.0
T03 T03	182	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z24314037 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; high strain Δ 37.5, geometry warning, and strain ΔE = 37.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 440.5 · logP 2.46 · TPSA 96.7	40.7	0.43	2.0022	-1.0199	2	37.53	440.5	2.46	96.7	2.921	0.55	0.57	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; high strain Δ 37.5
T03 T03	183	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_8 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 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 469.6 · logP 1.01 · TPSA 72.0	40.5	0.34	2.6272	-0.8987	2	27.24	469.6	1.01	72.0	4.841	0.66	0.64	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 27.2
T03 T03	184	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_3 Hydrophobic burial looks adequate: 17% exposed (4/24 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 43.4, geometry warning, and strain ΔE = 43.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 408.6 · logP 3.65 · TPSA 59.6	37.6	0.52	1.3660	-0.9753	4	43.36	408.6	3.65	59.6	4.524	0.55	0.60	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 1 protein clash; high strain Δ 43.4
T03 T03	185	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0475 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; high strain Δ 39.4, geometry warning, and strain ΔE = 39.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.4 · logP 0.43 · TPSA 155.7	40.2	0.35	3.1940	-1.1690	1	39.45	385.4	0.43	155.7	2.013	0.50	0.70	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 39.4
T03 T03	186	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_129 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 19 clashes; 4 protein contact clashes; moderate strain Δ 28.0, geometry warning, and strain ΔE = 28.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 465.5 · logP 1.06 · TPSA 154.7	39.9	0.39	1.9517	-0.8098	5	27.99	465.5	1.06	154.7	3.257	0.56	0.82	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 19 clashes; 4 protein contact clashes; moderate strain Δ 28.0
T03 T03	187	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_183 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 17 clashes; 4 protein contact clashes; 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 502.7 · logP 1.88 · TPSA 44.6	39.2	0.41	1.7766	-0.7818	3	37.97	502.7	1.88	44.6	5.472	0.70	0.57	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 38.0
T03 T03	188	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_27 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 19 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 428.6 · logP 3.00 · TPSA 62.6	37.1	0.29	2.7949	-0.8360	4	29.24	428.6	3.00	62.6	3.072	0.62	0.59	0.57	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 29.2
T03 T03	189	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_406 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 23.9, geometry warning, and strain ΔE = 23.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 417.5 · logP 3.58 · TPSA 125.3	41.4	0.31	2.9985	-0.9592	2	23.89	417.5	3.58	125.3	3.054	0.52	0.79	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 23.9
T03 T03	190	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_127 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 38.5, geometry warning, and strain ΔE = 38.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 494.6 · logP 1.00 · TPSA 173.7	41.1	0.42	1.8434	-0.7810	5	38.47	494.6	1.00	173.7	2.807	0.56	0.85	0.38	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 38.5
T03 T03	191	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_65 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; 7 protein contact clashes; moderate strain Δ 21.6, geometry warning, and strain ΔE = 21.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 475.0 · logP 3.89 · TPSA 111.7	35.4	0.44	1.5420	-0.8178	7	21.62	475.0	3.89	111.7	2.966	0.44	0.68	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; moderate strain Δ 21.6
T03 T03	192	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z48204477 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; 2 protein contact clashes; high strain Δ 30.2, geometry warning, and strain ΔE = 30.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 490.6 · logP 4.09 · TPSA 91.5	34.4	0.40	1.6054	-0.7535	4	30.15	490.6	4.09	91.5	2.887	0.25	0.69	0.38	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 2 protein contact clashes; high strain Δ 30.2
T03 T03	193	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_67 Hydrophobic burial looks adequate: 22% exposed (6/27 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 16 clashes; 4 protein contact clashes; 2 cofactor-context clashes; high strain Δ 47.4, geometry warning, and strain ΔE = 47.4 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	35.1	0.44	1.6690	-0.8325	6	47.42	473.6	1.03	71.2	3.818	0.66	0.49	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 4 protein contact clashes; 2 cofactor-context clashes; high strain Δ 47.4
T03 T03	194	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_143 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 29.9, geometry warning, and strain ΔE = 29.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 442.6 · logP 3.88 · TPSA 92.3	36.3	0.46	1.4229	-0.8929	6	29.92	442.6	3.88	92.3	2.638	0.55	0.49	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 29.9
T03 T03	195	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16669877 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 22.5, geometry warning, and strain ΔE = 22.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 484.6 · logP 3.53 · TPSA 97.3	36.7	0.23	3.5383	-0.8905	3	22.52	484.6	3.53	97.3	2.457	0.44	0.74	0.32	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 22.5
T03 T03	196	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19456089 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; 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 471.9 · logP 4.43 · TPSA 94.8	35.8	0.40	2.0991	-0.9425	1	33.57	471.9	4.43	94.8	3.017	0.25	0.54	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; high strain Δ 33.6
T03 T03	197	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1578 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 45.7, geometry warning, and strain ΔE = 45.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.4 · logP 1.68 · TPSA 81.4	40.8	0.41	1.9424	-0.9717	2	45.70	376.4	1.68	81.4	3.712	0.70	0.58	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; high strain Δ 45.7
T03 T03	198	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32359515 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 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 468.9 · logP 5.09 · TPSA 75.3	34.7	0.36	2.3363	-0.8626	2	23.18	468.9	5.09	75.3	1.985	0.17	0.52	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 23.2
T03 T03	199	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19278435 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; 1 cofactor-context clash; moderate strain Δ 22.2, geometry warning, and strain ΔE = 22.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 483.5 · logP 2.26 · TPSA 109.2	33.9	0.34	2.1525	-0.7910	7	22.16	483.5	2.26	109.2	2.169	0.55	0.57	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 22.2
T03 T03	200	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56826892 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.9, geometry warning, and strain ΔE = 22.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 478.0 · logP 4.72 · TPSA 87.3	33.0	0.35	2.3705	-0.8636	3	22.86	478.0	4.72	87.3	2.074	0.22	0.60	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.9

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.