Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

T. brucei TR · T15

T. brucei PDB 9IFF

Protein: Trypanothione reductase

Binding site: Dimer cleft site

Targets

each capped at 50 ligands

Best-pose candidates

623

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

T15

Native Front 1: 25

200 / 623 shortlisted

Best: TC397 · score 59.9

Pareto layers observed: 11

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: KB_chagas_171, NMT-TY0828, Z165051308 · Dropped: Z30217254, OSA_Lib_211, OSA_Lib_254

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
T15 T15	1	1 Front 1 (non-dominated)	Binding Medium Geometry Suspicious Data Complete Action Inspect	TC397 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein contact clashes. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 372.5 · logP 4.39 · TPSA 49.7	59.9	0.66	0.7240	-0.8654	1	16.10	372.5	4.39	49.7	5.189	0.58	0.55	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 10 clashes; 3 protein contact clashes
T15 T15	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2940609369 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 271.3 · logP 2.23 · TPSA 72.7	55.6	0.61	1.8516	-1.2030	1	8.78	271.3	2.23	72.7	2.818	0.73	0.65	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T15 T15	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0823 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 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 280.3 · logP 0.02 · TPSA 150.0	54.9	0.58	2.6475	-1.2340	0	23.76	280.3	0.02	150.0	2.259	0.60	0.65	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 23.8
T15 T15	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_102 strong docking, well-buried hydrophobics Details Why selected: Strong docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 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 310.4 · logP 1.57 · TPSA 50.9	55.1	0.78	0.1059	-1.0482	4	9.15	310.4	1.57	50.9	4.366	0.73	0.43	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes
T15 T15	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_25 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; 7 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 345.3 · logP 4.33 · TPSA 59.2	53.9	0.68	0.8250	-1.0502	3	7.62	345.3	4.33	59.2	2.872	0.62	0.59	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T15 T15	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_43 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash, 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 296.4 · logP 1.83 · TPSA 100.3	53.7	0.62	1.8920	-1.1073	2	19.28	296.4	1.83	100.3	2.834	0.70	0.48	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T15 T15	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56919973 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 336.3 · logP 3.37 · TPSA 37.0	52.4	0.71	1.3533	-1.2721	2	12.21	336.3	3.37	37.0	1.903	0.59	0.43	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash
T15 T15	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z220539038 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 4 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 382.5 · logP 4.67 · TPSA 50.2	51.0	0.57	1.6012	-0.8212	0	25.67	382.5	4.67	50.2	2.776	0.43	0.63	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 25.7
T15 T15	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1037335854 well-buried hydrophobics, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.1 · logP 3.02 · TPSA 58.0	51.6	0.51	3.8067	-1.4792	1	17.34	280.1	3.02	58.0	2.275	0.76	0.42	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T15 T15	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28597610 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 336.4 · logP 4.64 · TPSA 51.2	50.8	0.55	1.9214	-0.9964	1	14.25	336.4	4.64	51.2	2.275	0.62	0.48	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T15 T15	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_172 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 32.6, geometry warning, and strain ΔE = 32.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 476.6 · logP 1.81 · TPSA 79.7	50.3	0.51	1.4868	-0.7264	0	32.63	476.6	1.81	79.7	3.890	0.70	0.60	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 32.6
T15 T15	12	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0411 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; 6 clashes; 1 protein clash; moderate strain Δ 26.3, geometry warning, and strain ΔE = 26.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.4 · logP 0.81 · TPSA 147.1	52.3	0.79	1.6037	-1.4293	4	26.31	313.4	0.81	147.1	2.745	0.53	0.61	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 26.3
T15 T15	13	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z803081352 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; high strain Δ 36.0, geometry warning, and strain ΔE = 36.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 235.3 · logP -1.20 · TPSA 94.6	47.7	0.48	3.7135	-1.3748	0	36.04	235.3	-1.20	94.6	3.792	0.73	0.43	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; high strain Δ 36.0
T15 T15	14	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_409 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 363.5 · logP 3.80 · TPSA 32.7	47.0	0.46	2.7392	-0.8828	4	13.72	363.5	3.80	32.7	4.174	0.65	0.59	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash
T15 T15	15	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0566 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 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 280.3 · logP 0.02 · TPSA 150.0	51.0	0.65	1.5618	-1.2539	0	20.66	280.3	0.02	150.0	2.318	0.53	0.61	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 20.7
T15 T15	16	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_184 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 20.2, geometry warning, and strain ΔE = 20.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 1.69 · TPSA 103.2	47.4	0.38	3.6138	-0.9932	0	20.17	322.4	1.69	103.2	2.471	0.70	0.42	0.74	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 20.2
T15 T15	17	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0371 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 27.9, geometry warning, and strain ΔE = 27.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 296.3 · logP -0.68 · TPSA 170.0	50.6	0.62	2.6182	-1.3420	0	27.90	296.3	-0.68	170.0	2.520	0.53	0.61	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 27.9
T15 T15	18	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_42 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 5 protein contact clashes; 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 296.4 · logP 1.83 · TPSA 100.3	52.9	0.66	1.0514	-1.0908	1	21.07	296.4	1.83	100.3	2.873	0.70	0.43	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 21.1
T15 T15	19	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0408 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; high strain Δ 54.2, geometry warning, and strain ΔE = 54.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 1.03 · TPSA 161.4	50.6	0.60	2.7802	-1.2620	0	54.24	344.4	1.03	161.4	3.217	0.60	0.61	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; high strain Δ 54.2
T15 T15	20	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0565 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 23.4, geometry warning, and strain ΔE = 23.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP 0.15 · TPSA 144.2	49.1	0.61	2.3864	-1.2878	0	23.45	281.3	0.15	144.2	2.469	0.53	0.49	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 23.4
T15 T15	21	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_133 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; high strain Δ 30.2, 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 447.7 · logP 1.80 · TPSA 38.0	45.3	0.42	2.7262	-0.7345	3	30.24	447.7	1.80	38.0	5.604	0.73	0.61	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; high strain Δ 30.2
T15 T15	22	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1991 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; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 401.4 · logP 1.49 · TPSA 117.5	43.6	0.19	5.1358	-0.8591	2	15.91	401.4	1.49	117.5	2.579	0.66	0.63	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein clashes
T15 T15	23	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_327 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 362.5 · logP 2.96 · TPSA 45.9	44.4	0.44	2.8269	-0.8999	0	13.98	362.5	2.96	45.9	5.010	0.59	0.52	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 1 protein clash
T15 T15	24	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_10 clean safety profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 336.5 · logP 1.52 · TPSA 8.9	39.6	0.44	2.9045	-0.9452	11	12.89	336.5	1.52	8.9	5.449	0.76	0.52	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T15 T15	25	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_134 clean safety profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. 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 447.7 · logP 1.76 · TPSA 29.2	38.1	0.53	1.2756	-0.7118	15	24.78	447.7	1.76	29.2	5.506	0.76	0.55	0.72	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
T15 T15	26	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_45 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 24.2, geometry warning, and strain ΔE = 24.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.4 · logP 1.73 · TPSA 116.1	54.2	0.62	0.9843	-0.9955	1	24.16	323.4	1.73	116.1	1.980	0.70	0.63	0.67	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 24.2
T15 T15	27	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0404 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 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 298.3 · logP 0.82 · TPSA 120.8	56.1	0.73	2.0694	-1.4435	4	22.34	298.3	0.82	120.8	2.451	0.66	0.65	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 22.3
T15 T15	28	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25399134 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 27.7, geometry warning, and strain ΔE = 27.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.4 · logP 3.20 · TPSA 70.7	51.8	0.60	1.8586	-1.0696	2	27.73	310.4	3.20	70.7	2.071	0.62	0.49	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 27.7
T15 T15	29	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z124168034 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 53.9, geometry warning, and strain ΔE = 53.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 390.5 · logP 1.70 · TPSA 105.0	52.0	0.51	2.2756	-0.8922	2	53.92	390.5	1.70	105.0	1.873	0.73	0.72	0.83	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 53.9
T15 T15	30	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-36 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 28.2, geometry warning, and strain ΔE = 28.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.5 · logP -0.90 · TPSA 83.7	51.5	0.62	1.4971	-0.9622	2	28.15	350.5	-0.90	83.7	5.080	0.70	0.59	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 28.2
T15 T15	31	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56174682 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 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 334.4 · logP 3.99 · TPSA 70.9	50.3	0.51	2.3266	-0.9748	1	22.91	334.4	3.99	70.9	2.952	0.62	0.59	0.59	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 22.9
T15 T15	32	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44305068 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 400.8 · logP 3.74 · TPSA 102.4	49.2	0.53	2.3770	-0.9949	1	16.41	400.8	3.74	102.4	2.336	0.58	0.43	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T15 T15	33	2 Front 2	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, geometry warning, and strain ΔE = 19.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 3.44 · TPSA 75.1	50.8	0.65	1.7657	-1.1595	5	19.53	331.4	3.44	75.1	2.294	0.58	0.54	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T15 T15	34	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45537933 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 28.9, geometry warning, and strain ΔE = 28.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 0.81 · TPSA 106.3	51.1	0.46	3.4733	-1.1853	1	28.85	326.4	0.81	106.3	1.714	0.73	0.55	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 28.9
T15 T15	35	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2751 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.4 · logP 2.47 · TPSA 68.4	49.5	0.53	1.8666	-0.8862	4	17.95	358.4	2.47	68.4	2.267	0.62	0.61	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T15 T15	36	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_179 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 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 351.4 · logP 2.96 · TPSA 110.0	48.7	0.51	2.0844	-0.9230	1	12.91	351.4	2.96	110.0	3.231	0.55	0.54	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T15 T15	37	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2024_1 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 36.7, geometry warning, and strain ΔE = 36.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.5 · logP 1.17 · TPSA 67.6	48.6	0.55	1.1765	-0.8113	6	36.66	395.5	1.17	67.6	2.895	0.73	0.72	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 36.7
T15 T15	38	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_89 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 43.8, geometry warning, and strain ΔE = 43.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 413.9 · logP 2.92 · TPSA 82.2	48.8	0.50	2.3360	-0.8786	0	43.81	413.9	2.92	82.2	2.656	0.55	0.61	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; high strain Δ 43.8
T15 T15	39	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_693 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 4 protein contact clashes, geometry warning, and strain ΔE = 19.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 386.4 · logP 2.41 · TPSA 81.4	48.1	0.58	1.2385	-0.8333	4	19.94	386.4	2.41	81.4	3.446	0.58	0.55	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes
T15 T15	40	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857856 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.4 · logP 1.30 · TPSA 89.3	49.4	0.47	2.9961	-1.1205	3	14.20	324.4	1.30	89.3	1.933	0.70	0.54	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes
T15 T15	41	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_307 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 29.4, geometry warning, and strain ΔE = 29.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 438.6 · logP 4.29 · TPSA 20.6	47.8	0.57	1.0790	-0.7518	1	29.39	438.6	4.29	20.6	4.855	0.43	0.76	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 29.4
T15 T15	42	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56811143 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash 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	46.6	0.57	1.6489	-0.9031	7	12.55	423.9	3.53	75.3	2.288	0.55	0.54	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T15 T15	43	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC287 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 4 protein clashes and geometry warning. 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	46.0	0.49	4.0808	-1.4912	4	15.98	235.3	-0.33	98.8	3.110	0.73	0.37	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 4 protein clashes
T15 T15	44	2 Front 2	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; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 335.2 · logP 3.13 · TPSA 91.1	48.9	0.56	2.0098	-1.1013	1	16.58	335.2	3.13	91.1	3.167	0.58	0.48	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T15 T15	45	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57183373 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.2 · logP 2.28 · TPSA 111.1	46.0	0.41	3.7283	-1.1311	6	10.64	286.2	2.28	111.1	2.375	0.66	0.61	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T15 T15	46	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_31 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 462.2 · logP 4.57 · TPSA 37.5	47.6	0.70	0.4637	-0.9885	4	7.19	462.2	4.57	37.5	3.101	0.28	0.59	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T15 T15	47	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_63 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 391.4 · logP 2.87 · TPSA 21.1	46.2	0.49	2.2998	-0.9054	2	15.45	391.4	2.87	21.1	5.231	0.65	0.49	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T15 T15	48	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_160 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 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 373.5 · logP 1.35 · TPSA 59.3	45.4	0.34	3.7300	-0.8792	4	20.95	373.5	1.35	59.3	3.176	0.73	0.63	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 20.9
T15 T15	49	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_26 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; 7 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 434.2 · logP 4.55 · TPSA 59.2	51.1	0.71	0.7867	-1.0825	3	8.17	434.2	4.55	59.2	2.985	0.43	0.59	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T15 T15	50	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_97 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 41.4, geometry warning, and strain ΔE = 41.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.4 · logP 3.63 · TPSA 74.2	44.2	0.45	2.1925	-0.9330	0	41.38	361.4	3.63	74.2	2.724	0.62	0.48	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 41.4
T15 T15	51	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK29 clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.4 · logP 4.31 · TPSA 69.9	43.4	0.45	2.8935	-1.0229	8	13.40	342.4	4.31	69.9	2.737	0.76	0.48	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T15 T15	52	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0544 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 23.3, 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 295.3 · logP -0.39 · TPSA 176.0	50.1	0.54	3.4437	-1.3130	0	23.26	295.3	-0.39	176.0	2.424	0.53	0.61	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 23.3
T15 T15	53	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_253 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; 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 473.7 · logP 2.94 · TPSA 14.2	48.1	0.57	1.0331	-0.6954	3	21.79	473.7	2.94	14.2	4.896	0.58	0.60	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 21.8
T15 T15	54	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45900933 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.5 · logP 2.21 · TPSA 52.6	43.0	0.57	2.0926	-1.0127	11	14.09	393.5	2.21	52.6	1.993	0.59	0.63	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash
T15 T15	55	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0410 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; high strain Δ 55.9, geometry warning, and strain ΔE = 55.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 1.03 · TPSA 161.4	49.6	0.57	2.9472	-1.2322	0	55.93	344.4	1.03	161.4	3.152	0.60	0.61	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; high strain Δ 55.9
T15 T15	56	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0581 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 32.4, geometry warning, and strain ΔE = 32.4 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	48.9	0.58	2.5960	-1.2560	0	32.43	297.3	-0.56	164.2	2.625	0.53	0.61	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes; high strain Δ 32.4
T15 T15	57	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC345 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 222.2 · logP -0.19 · TPSA 107.0	44.0	0.54	3.5328	-1.5022	10	14.55	222.2	-0.19	107.0	3.167	0.73	0.52	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes
T15 T15	58	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0409 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 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 313.4 · logP 0.40 · TPSA 146.9	48.6	0.63	2.4200	-1.2896	4	19.59	313.4	0.40	146.9	2.609	0.53	0.61	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T15 T15	59	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_162 Hydrophobic burial looks adequate: 24% exposed (6/25 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 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 362.6 · logP 2.35 · TPSA 21.1	43.2	0.48	2.2973	-0.8705	6	14.69	362.6	2.35	21.1	5.418	0.65	0.52	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T15 T15	60	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_166 native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 377.5 · logP 1.75 · TPSA 42.8	41.1	0.43	2.6096	-0.8496	12	13.55	377.5	1.75	42.8	5.248	0.76	0.74	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T15 T15	61	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-42 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 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 364.5 · logP -0.59 · TPSA 83.7	48.4	0.49	2.3928	-0.9031	1	39.44	364.5	-0.59	83.7	5.083	0.70	0.65	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 39.4
T15 T15	62	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_354 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 500.3 · logP 6.15 · TPSA 24.7	39.8	0.53	1.7709	-0.7630	6	15.86	500.3	6.15	24.7	5.235	0.11	0.88	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 5 protein contact clashes
T15 T15	63	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_160 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 382.0 · logP 4.03 · TPSA 19.9	43.1	0.51	2.2933	-0.9241	4	13.45	382.0	4.03	19.9	4.929	0.46	0.52	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T15 T15	64	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45875055 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 433.6 · logP 1.84 · TPSA 71.1	40.3	0.49	2.4036	-0.8913	13	15.31	433.6	1.84	71.1	2.193	0.67	0.63	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 1 protein clash
T15 T15	65	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_54 well-buried hydrophobics, clean safety profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 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 406.6 · logP 1.94 · TPSA 58.4	36.7	0.22	4.9556	-0.8804	4	23.86	406.6	1.94	58.4	5.702	0.76	0.42	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 23.9
T15 T15	66	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_289 clean safety profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.5 · logP 1.34 · TPSA 30.3	37.7	0.41	3.0630	-0.9072	12	12.53	364.5	1.34	30.3	5.445	0.76	0.51	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T15 T15	67	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_322 50% of hydrophobic surface appears solvent-exposed (12/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 417.4 · logP 3.27 · TPSA 21.1	39.4	0.56	1.6069	-0.8715	12	15.15	417.4	3.27	21.1	5.520	0.65	0.51	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T15 T15	68	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_399 54% of hydrophobic surface appears solvent-exposed (14/26 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.6 · logP 3.93 · TPSA 24.7	37.1	0.50	2.1397	-0.8410	14	15.53	376.6	3.93	24.7	5.156	0.65	0.51	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T15 T15	69	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_176 clean safety profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 377.5 · logP 1.89 · TPSA 42.8	38.1	0.38	3.2272	-0.8686	12	12.25	377.5	1.89	42.8	4.997	0.76	0.57	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T15 T15	70	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_326 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 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 362.5 · logP 2.96 · TPSA 45.9	41.7	0.47	3.3109	-1.0255	4	13.97	362.5	2.96	45.9	5.010	0.59	0.51	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T15 T15	71	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_22 45% of hydrophobic surface appears solvent-exposed (10/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 460.3 · logP 4.18 · TPSA 21.1	34.5	0.60	1.2680	-0.8770	10	13.37	460.3	4.18	21.1	5.357	0.20	0.48	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes
T15 T15	72	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_67 58% of hydrophobic surface appears solvent-exposed (14/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 3 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 486.3 · logP 4.71 · TPSA 21.1	32.5	0.64	0.8708	-0.8473	14	12.69	486.3	4.71	21.1	5.596	0.20	0.54	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes
T15 T15	73	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-35 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 31.6, geometry warning, and strain ΔE = 31.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 385.9 · logP 0.85 · TPSA 108.3	55.9	0.58	1.5288	-0.8984	2	31.64	385.9	0.85	108.3	2.936	0.70	0.91	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 31.6
T15 T15	74	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_83 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 24.1, geometry warning, and strain ΔE = 24.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 0.72 · TPSA 103.1	48.9	0.62	1.7657	-1.0901	5	24.06	325.4	0.72	103.1	3.918	0.66	0.57	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 24.1
T15 T15	75	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_154 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 337.4 · logP 3.58 · TPSA 71.1	49.5	0.61	1.6574	-1.0682	6	15.66	337.4	3.58	71.1	1.788	0.62	0.57	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T15 T15	76	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_98 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 28.1, geometry warning, and strain ΔE = 28.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.5 · logP 2.41 · TPSA 112.8	48.3	0.51	2.6918	-0.9681	4	28.05	369.5	2.41	112.8	3.487	0.58	0.72	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 28.1
T15 T15	77	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_125 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 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 395.5 · logP 4.29 · TPSA 83.0	47.8	0.52	2.2398	-0.8724	1	29.91	395.5	4.29	83.0	2.620	0.40	0.61	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 29.9
T15 T15	78	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29395256 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 27.4, geometry warning, and strain ΔE = 27.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.4 · logP 3.79 · TPSA 57.8	48.6	0.61	1.8745	-1.0657	6	27.35	325.4	3.79	57.8	2.481	0.62	0.55	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 27.4
T15 T15	79	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_68 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 350.4 · logP 2.12 · TPSA 60.4	46.6	0.48	2.2788	-0.9219	3	10.54	350.4	2.12	60.4	3.596	0.62	0.52	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T15 T15	80	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3115 well-buried hydrophobics Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 43.6, geometry warning, and strain ΔE = 43.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 232.3 · logP -0.99 · TPSA 107.7	46.8	0.58	2.7944	-1.3740	2	43.62	232.3	-0.99	107.7	3.425	0.63	0.61	0.31	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes; high strain Δ 43.6
T15 T15	81	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57009636 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.3 · logP 1.60 · TPSA 88.0	46.9	0.46	2.4646	-1.0441	2	15.49	315.3	1.60	88.0	2.587	0.73	0.43	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T15 T15	82	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45635483 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.5 · logP 2.43 · TPSA 106.3	47.8	0.41	3.1656	-0.9824	1	21.41	368.5	2.43	106.3	1.935	0.62	0.56	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 21.4
T15 T15	83	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56911531 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 39.3, geometry warning, and strain ΔE = 39.3 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	43.9	0.64	1.0580	-1.0404	9	39.29	347.4	2.81	90.3	2.994	0.58	0.61	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 39.3
T15 T15	84	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0953 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 28.9, geometry warning, and strain ΔE = 28.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.4 · logP 0.85 · TPSA 144.0	49.1	0.61	2.8600	-1.2849	2	28.93	341.4	0.85	144.0	2.636	0.53	0.61	0.36	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 28.9
T15 T15	85	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56327358 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 19 clashes; 1 protein clash; high strain Δ 49.1, geometry warning, and strain ΔE = 49.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.5 · logP 1.01 · TPSA 107.1	44.6	0.32	3.4628	-0.8047	1	49.11	418.5	1.01	107.1	2.933	0.70	0.72	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 19 clashes; 1 protein clash; high strain Δ 49.1
T15 T15	86	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32154728 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 6 protein contact 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 456.5 · logP 0.55 · TPSA 129.0	45.0	0.52	1.6779	-0.7638	9	27.27	456.5	0.55	129.0	2.326	0.66	0.59	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 27.3
T15 T15	87	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC436 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; 6 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.6 · logP 6.74 · TPSA 40.5	46.9	0.58	1.1776	-0.8027	4	16.90	418.6	6.74	40.5	5.007	0.43	0.82	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes
T15 T15	88	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_86 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 10 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 420.5 · logP 3.12 · TPSA 126.1	44.3	0.47	2.1410	-0.8155	8	14.11	420.5	3.12	126.1	3.140	0.52	0.81	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 10 protein contact clashes
T15 T15	89	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_175 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 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 403.5 · logP 2.84 · TPSA 122.0	44.7	0.34	3.7151	-0.8284	3	20.93	403.5	2.84	122.0	3.548	0.52	0.81	0.38	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 20.9
T15 T15	90	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0563 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; 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 355.4 · logP 1.19 · TPSA 150.2	49.1	0.56	2.5036	-1.1943	1	39.41	355.4	1.19	150.2	2.614	0.60	0.61	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; high strain Δ 39.4
T15 T15	91	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_DCM_35 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 1 protein clash; high strain Δ 78.1, geometry warning, strain ΔE = 78.1 kcal/mol, and tox alerts x2. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 339.4 · logP 3.95 · TPSA 76.4	43.1	0.56	2.6766	-1.0582	1	78.09	339.4	3.95	76.4	2.371	0.42	0.70	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x2, Geometry warning, geometry warning; 14 clashes; 1 protein clash; high strain Δ 78.1
T15 T15	92	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30879667 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; 3 protein contact clashes; moderate strain Δ 21.1, geometry warning, and strain ΔE = 21.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 423.5 · logP 4.88 · TPSA 56.7	42.7	0.53	1.5137	-0.7556	9	21.14	423.5	4.88	56.7	2.045	0.43	0.65	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 3 protein contact clashes; moderate strain Δ 21.1
T15 T15	93	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-41 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; 7 protein contact clashes; 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 366.5 · logP -1.19 · TPSA 103.9	50.1	0.59	1.6130	-0.9248	3	29.99	366.5	-1.19	103.9	5.159	0.70	0.65	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 30.0
T15 T15	94	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0721 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 59.4, geometry warning, and strain ΔE = 59.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.4 · logP 0.63 · TPSA 150.3	45.8	0.42	3.4103	-1.0465	0	59.42	358.4	0.63	150.3	3.062	0.60	0.65	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; high strain Δ 59.4
T15 T15	95	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0608 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; 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 341.4 · logP 0.85 · TPSA 144.0	47.1	0.67	2.4145	-1.3201	6	29.10	341.4	0.85	144.0	2.578	0.53	0.61	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 29.1
T15 T15	96	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0552 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 25.1, geometry warning, and strain ΔE = 25.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.3 · logP 0.02 · TPSA 150.0	47.6	0.46	3.6903	-1.2307	0	25.14	280.3	0.02	150.0	2.351	0.53	0.63	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 25.1
T15 T15	97	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z317384116 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 3.38 · TPSA 84.0	41.7	0.49	2.5755	-0.9553	10	19.11	352.4	3.38	84.0	2.028	0.58	0.51	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T15 T15	98	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_70 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 16 clashes; 4 protein contact clashes; moderate strain Δ 21.3, geometry warning, and strain ΔE = 21.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 474.5 · logP 3.78 · TPSA 35.3	41.4	0.56	1.6376	-0.8259	8	21.35	474.5	3.78	35.3	5.647	0.50	0.66	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 4 protein contact clashes; moderate strain Δ 21.3
T15 T15	99	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_265 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 2 protein contact clashes; moderate strain Δ 23.2, geometry warning, and strain ΔE = 23.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 472.7 · logP 3.71 · TPSA 28.0	45.3	0.52	1.2904	-0.6794	2	23.19	472.7	3.71	28.0	5.028	0.50	0.61	0.72	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 23.2
T15 T15	100	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_329 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 431.5 · logP 3.80 · TPSA 21.1	42.4	0.45	2.4680	-0.8491	5	15.67	431.5	3.80	21.1	5.493	0.65	0.51	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T15 T15	101	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0920 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 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 417.5 · logP 2.07 · TPSA 144.0	41.3	0.37	3.8555	-0.9377	5	22.97	417.5	2.07	144.0	2.504	0.39	0.88	0.26	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 23.0
T15 T15	102	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_127 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; 3 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 461.7 · logP 1.94 · TPSA 31.2	41.7	0.47	1.6526	-0.7072	9	23.81	461.7	1.94	31.2	4.620	0.73	0.61	0.74	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 23.8
T15 T15	103	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_333 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 383.0 · logP 2.75 · TPSA 21.1	41.7	0.41	2.7817	-0.8662	4	15.23	383.0	2.75	21.1	5.779	0.65	0.51	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T15 T15	104	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_68 clean safety profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.8, 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 448.4 · logP 1.68 · TPSA 52.0	37.5	0.41	3.9286	-0.9999	12	23.84	448.4	1.68	52.0	5.564	0.76	0.55	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.8
T15 T15	105	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_328 Hydrophobic burial looks adequate: 25% exposed (6/24 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.0 · logP 2.61 · TPSA 21.1	41.4	0.43	3.0529	-0.9190	6	13.22	383.0	2.61	21.1	5.793	0.65	0.52	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T15 T15	106	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_7 48% of hydrophobic surface appears solvent-exposed (12/25 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 362.6 · logP 2.05 · TPSA 8.9	37.7	0.47	2.5724	-0.9100	12	13.87	362.6	2.05	8.9	5.698	0.65	0.57	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T15 T15	107	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_72 45% of hydrophobic surface appears solvent-exposed (10/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 479.3 · logP 4.12 · TPSA 16.5	34.7	0.50	2.4533	-0.9658	10	12.71	479.3	4.12	16.5	4.821	0.32	0.51	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T15 T15	108	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_27 Hydrophobic burial looks adequate: 33% exposed (8/24 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 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 417.4 · logP 3.41 · TPSA 21.1	40.3	0.48	2.2424	-0.8881	8	14.42	417.4	3.41	21.1	5.484	0.65	0.48	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T15 T15	109	3 Front 3	Binding Weak Geometry Suspicious Data Complete Action Inspect	9IFF native-like contacts, clean safety profile, reasonable synthesis profile Details Why selected: native-like contact pattern and good contact coverage. Main concern: Native reference ligand and geometry warning. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 248.3 · logP 0.99 · TPSA 35.4	29.9	0.00	-	-	7	-	248.3	0.99	35.4	2.574	0.76	1.00	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, Native reference ligand
T15 T15	110	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_148 52% of hydrophobic surface appears solvent-exposed (13/25 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 444.4 · logP 4.35 · TPSA 33.5	34.5	0.49	2.5626	-0.9197	13	12.65	444.4	4.35	33.5	5.009	0.46	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 clashes
T15 T15	111	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_85 59% of hydrophobic surface appears solvent-exposed (19/32 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 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 502.7 · logP 1.59 · TPSA 32.4	32.3	0.48	1.5218	-0.6405	19	25.43	502.7	1.59	32.4	5.589	0.70	0.60	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 25.4
T15 T15	112	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_118 45% of hydrophobic surface appears solvent-exposed (10/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 391.4 · logP 2.87 · TPSA 21.1	38.7	0.45	2.8513	-0.9527	10	12.42	391.4	2.87	21.1	5.231	0.65	0.51	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T15 T15	113	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_321 48% of hydrophobic surface appears solvent-exposed (12/25 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 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 430.4 · logP 5.07 · TPSA 19.9	32.8	0.47	2.3405	-0.8516	12	15.04	430.4	5.07	19.9	4.655	0.35	0.51	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T15 T15	114	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_15 61% of hydrophobic surface is solvent-exposed (19/31 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, 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 438.7 · logP 3.62 · TPSA 8.9	31.5	0.49	2.2262	-0.8308	19	15.33	438.7	3.62	8.9	5.486	0.62	0.57	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash
T15 T15	115	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25492290 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 27.2, geometry warning, and strain ΔE = 27.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 455.6 · logP 3.55 · TPSA 81.1	48.2	0.60	1.2768	-0.8465	4	27.18	455.6	3.55	81.1	2.887	0.44	0.74	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 27.2
T15 T15	116	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_239 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 28.7, geometry warning, and strain ΔE = 28.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 405.6 · logP 2.24 · TPSA 24.3	48.7	0.59	1.1949	-0.8273	3	28.65	405.6	2.24	24.3	5.286	0.62	0.70	0.76	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 28.7
T15 T15	117	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1541638525 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; moderate strain Δ 28.7, geometry warning, and strain ΔE = 28.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 438.5 · logP 2.56 · TPSA 120.3	44.6	0.37	3.1946	-0.7977	2	28.73	438.5	2.56	120.3	3.512	0.52	0.77	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 28.7
T15 T15	118	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z14183817 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 26.3, geometry warning, and strain ΔE = 26.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.8 · logP 3.18 · TPSA 82.0	44.2	0.44	2.9840	-0.9342	3	26.35	383.8	3.18	82.0	3.568	0.62	0.49	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 26.3
T15 T15	119	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_90 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 6 protein contact clashes, geometry warning, and strain ΔE = 19.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.5 · logP 3.81 · TPSA 30.9	47.8	0.56	1.6965	-0.9733	4	19.49	347.5	3.81	30.9	4.718	0.65	0.65	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 6 protein contact clashes
T15 T15	120	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_127 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.5 · logP 4.11 · TPSA 74.8	43.5	0.44	2.9466	-0.9722	2	15.78	355.5	4.11	74.8	2.268	0.43	0.48	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T15 T15	121	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC284 reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 263.3 · logP 0.28 · TPSA 76.8	46.5	0.58	3.3397	-1.4508	6	15.33	263.3	0.28	76.8	2.663	0.70	0.37	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T15 T15	122	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_148 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; 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 463.6 · logP 4.06 · TPSA 69.7	43.6	0.44	2.2263	-0.7260	4	20.26	463.6	4.06	69.7	1.960	0.28	0.78	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 20.3
T15 T15	123	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16403525 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 422.9 · logP 3.01 · TPSA 119.5	42.2	0.53	2.0179	-0.9429	10	17.48	422.9	3.01	119.5	2.368	0.55	0.60	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T15 T15	124	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19694778 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; 7 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 397.8 · logP 5.32 · TPSA 55.4	42.6	0.52	1.5852	-0.8421	4	15.32	397.8	5.32	55.4	2.294	0.32	0.57	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes
T15 T15	125	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56863527 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 371.8 · logP 4.30 · TPSA 85.1	41.3	0.46	2.4645	-0.9319	6	12.29	371.8	4.30	85.1	2.405	0.40	0.57	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T15 T15	126	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_66 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes; 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 458.5 · logP 3.20 · TPSA 65.5	42.0	0.33	3.6194	-0.7859	2	29.27	458.5	3.20	65.5	2.663	0.44	0.67	0.59	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 29.3
T15 T15	127	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-43 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; 8 protein contact clashes; 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 380.5 · logP -0.89 · TPSA 92.9	49.3	0.54	1.7991	-0.8694	2	35.57	380.5	-0.89	92.9	5.020	0.70	0.65	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 35.6
T15 T15	128	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29395300 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 28.5, 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 327.4 · logP 2.58 · TPSA 83.6	47.5	0.62	1.5230	-1.0329	6	28.54	327.4	2.58	83.6	2.843	0.58	0.55	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 28.5
T15 T15	129	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56773904 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 22.7, geometry warning, and strain ΔE = 22.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.4 · logP 3.96 · TPSA 59.3	42.8	0.37	3.4346	-0.9368	5	22.72	328.4	3.96	59.3	3.483	0.62	0.65	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 22.7
T15 T15	130	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0937 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 40.2, geometry warning, and strain ΔE = 40.2 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	44.1	0.58	1.8574	-1.1173	6	40.16	341.4	1.17	133.2	2.570	0.63	0.61	0.42	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 1 protein clash; high strain Δ 40.2
T15 T15	131	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1641 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 5 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.5 · logP 4.58 · TPSA 75.2	39.4	0.49	1.5746	-0.7325	9	17.08	428.5	4.58	75.2	2.744	0.40	0.63	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes
T15 T15	132	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC288 50% of hydrophobic surface appears solvent-exposed (11/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 3.58 · TPSA 92.4	40.1	0.49	2.0944	-0.8698	11	18.30	394.5	3.58	92.4	3.677	0.58	0.63	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T15 T15	133	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_65 38% of hydrophobic surface appears solvent-exposed (9/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 22.8, geometry warning, and strain ΔE = 22.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 434.5 · logP 2.85 · TPSA 35.3	43.4	0.61	1.2050	-0.8928	9	22.82	434.5	2.85	35.3	5.121	0.65	0.57	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 22.8
T15 T15	134	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_89 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; high strain Δ 34.6, geometry warning, and strain ΔE = 34.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 461.7 · logP 1.98 · TPSA 40.0	42.7	0.37	3.3422	-0.7817	5	34.61	461.7	1.98	40.0	4.713	0.70	0.67	0.69	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 34.6
T15 T15	135	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_231 Hydrophobic burial looks adequate: 28% exposed (8/29 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 23.2, geometry warning, and strain ΔE = 23.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 447.7 · logP 2.55 · TPSA 14.2	41.8	0.48	1.6298	-0.7119	8	23.17	447.7	2.55	14.2	4.612	0.62	0.63	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 23.2
T15 T15	136	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_11 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 16 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 451.7 · logP 5.08 · TPSA 7.7	40.2	0.49	1.2923	-0.7057	2	16.05	451.7	5.08	7.7	4.775	0.17	0.74	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein contact clashes
T15 T15	137	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57176222 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.2 · logP 1.99 · TPSA 131.4	43.6	0.36	4.4726	-1.1598	6	13.28	302.2	1.99	131.4	2.545	0.63	0.61	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T15 T15	138	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_382 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 362.5 · logP 3.54 · TPSA 24.7	41.3	0.36	3.5413	-0.8883	6	16.51	362.5	3.54	24.7	5.286	0.65	0.68	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes
T15 T15	139	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_301 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 411.6 · logP 5.02 · TPSA 41.3	36.5	0.42	3.6774	-0.9789	2	15.89	411.6	5.02	41.3	4.197	0.25	0.54	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 16 clashes; 2 protein clashes
T15 T15	140	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_86 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 17 clashes; 4 protein contact clashes; moderate strain Δ 24.0, geometry warning, and strain ΔE = 24.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 502.7 · logP 3.33 · TPSA 37.2	39.4	0.48	1.8826	-0.6749	8	23.97	502.7	3.33	37.2	5.044	0.47	0.67	0.62	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 24.0
T15 T15	141	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45901023 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 8 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 429.5 · logP 2.48 · TPSA 52.6	38.8	0.53	1.6339	-0.8480	11	19.36	429.5	2.48	52.6	2.249	0.47	0.63	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes
T15 T15	142	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_306 43% of hydrophobic surface appears solvent-exposed (13/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; 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 438.6 · logP 4.29 · TPSA 20.6	33.7	0.46	2.1794	-0.7393	13	20.66	438.6	4.29	20.6	4.916	0.43	0.63	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 20.7
T15 T15	143	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_5 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 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 495.5 · logP 4.44 · TPSA 8.9	35.6	0.52	1.4217	-0.7235	10	18.66	495.5	4.44	8.9	5.277	0.28	0.67	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes
T15 T15	144	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_16 Hydrophobic burial looks adequate: 34% exposed (10/29 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.6 · logP 3.09 · TPSA 8.9	35.8	0.36	3.2507	-0.7793	10	15.15	412.6	3.09	8.9	5.239	0.62	0.52	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes
T15 T15	145	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_233 clean safety profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 23.1, 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 377.6 · logP 1.25 · TPSA 24.3	35.7	0.40	3.2457	-0.8900	13	23.14	377.6	1.25	24.3	5.406	0.76	0.51	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 23.1
T15 T15	146	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_168 50% of hydrophobic surface appears solvent-exposed (12/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 417.4 · logP 3.41 · TPSA 21.1	36.5	0.45	2.7118	-0.8996	12	12.15	417.4	3.41	21.1	5.484	0.65	0.49	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T15 T15	147	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32421752 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 40.2, geometry warning, and strain ΔE = 40.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.9 · logP 0.56 · TPSA 149.4	46.0	0.49	2.0191	-0.9523	2	40.18	403.9	0.56	149.4	1.963	0.60	0.55	0.67	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 40.2
T15 T15	148	5 Front 5	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; 12 clashes; 1 protein clash; moderate strain Δ 27.9, geometry warning, and strain ΔE = 27.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.5 · logP 2.08 · TPSA 108.1	43.4	0.45	2.4459	-0.9008	2	27.87	350.5	2.08	108.1	3.997	0.58	0.48	0.75	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 27.9
T15 T15	149	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_1 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 44.4, geometry warning, and strain ΔE = 44.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 464.4 · logP 3.89 · TPSA 63.0	43.6	0.52	1.3623	-0.7772	2	44.45	464.4	3.89	63.0	4.256	0.50	0.60	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 44.4
T15 T15	150	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_124 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; high strain Δ 32.4, geometry warning, and strain ΔE = 32.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 433.7 · logP 2.23 · TPSA 12.1	45.0	0.57	1.0676	-0.7689	4	32.39	433.7	2.23	12.1	5.878	0.62	0.58	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 32.4
T15 T15	151	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30217191 37% of hydrophobic surface appears solvent-exposed (7/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes; high strain Δ 33.4, geometry warning, and strain ΔE = 33.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 407.5 · logP 0.92 · TPSA 94.8	42.6	0.45	2.6264	-0.8643	7	33.38	407.5	0.92	94.8	3.771	0.70	0.54	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; high strain Δ 33.4
T15 T15	152	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57907181 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 9 protein contact clashes; moderate strain Δ 29.4, geometry warning, and strain ΔE = 29.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 471.5 · logP 4.29 · TPSA 107.9	42.9	0.50	1.9913	-0.7735	4	29.43	471.5	4.29	107.9	2.979	0.25	0.81	0.37	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 9 protein contact clashes; moderate strain Δ 29.4
T15 T15	153	5 Front 5	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; 16 clashes; 2 protein clashes; moderate strain Δ 24.7, geometry warning, and strain ΔE = 24.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 2.26 · TPSA 125.2	41.1	0.25	4.1125	-0.7897	3	24.70	400.5	2.26	125.2	3.190	0.52	0.78	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 24.7
T15 T15	154	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_24 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; high strain Δ 31.4, geometry warning, and strain ΔE = 31.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 491.6 · logP 1.91 · TPSA 103.9	43.8	0.32	3.1993	-0.7046	4	31.43	491.6	1.91	103.9	3.042	0.66	0.74	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 31.4
T15 T15	155	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56958949 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 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 513.6 · logP 2.43 · TPSA 103.9	40.1	0.44	2.3705	-0.7455	9	27.18	513.6	2.43	103.9	3.061	0.52	0.84	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 27.2
T15 T15	156	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z47741866 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 27.5, geometry warning, and strain ΔE = 27.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.4 · logP 2.83 · TPSA 82.6	40.6	0.44	2.6716	-0.9311	5	27.53	369.4	2.83	82.6	2.600	0.52	0.60	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 27.5
T15 T15	157	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_4 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 9 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 461.5 · logP 2.78 · TPSA 104.0	42.2	0.47	1.8008	-0.7673	9	23.78	461.5	2.78	104.0	2.449	0.55	0.72	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 9 protein contact clashes; moderate strain Δ 23.8
T15 T15	158	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC232 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 19 clashes; 3 protein clashes; 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 400.5 · logP 1.49 · TPSA 87.0	38.3	0.17	5.2402	-0.8971	2	43.40	400.5	1.49	87.0	3.022	0.66	0.60	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 19 clashes; 3 protein clashes; high strain Δ 43.4
T15 T15	159	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z15749616 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 28.1, geometry warning, and strain ΔE = 28.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 469.6 · logP 4.10 · TPSA 83.1	38.1	0.42	2.6906	-0.7380	7	28.15	469.6	4.10	83.1	2.953	0.25	0.74	0.55	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 28.1
T15 T15	160	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_92 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 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 444.6 · logP 1.33 · TPSA 70.3	37.4	0.40	2.8719	-0.7753	14	47.13	444.6	1.33	70.3	4.015	0.73	0.84	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; high strain Δ 47.1
T15 T15	161	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26353529 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 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 351.8 · logP 4.70 · TPSA 38.3	37.0	0.41	3.0203	-0.9528	8	19.64	351.8	4.70	38.3	1.656	0.43	0.42	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T15 T15	162	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK154 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 453.5 · logP 4.80 · TPSA 105.2	39.5	0.36	2.8419	-0.7228	7	18.12	453.5	4.80	105.2	3.484	0.48	0.72	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T15 T15	163	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_136 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 38.3, geometry warning, and strain ΔE = 38.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 462.7 · logP 1.38 · TPSA 15.4	40.4	0.41	2.4989	-0.7367	5	38.25	462.7	1.38	15.4	5.757	0.70	0.58	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; high strain Δ 38.3
T15 T15	164	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0622 60% of hydrophobic surface is solvent-exposed (9/15 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 3 protein clashes; high strain Δ 32.8, geometry warning, and strain ΔE = 32.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 381.5 · logP 2.01 · TPSA 145.0	36.7	0.50	3.5162	-1.1660	9	32.81	381.5	2.01	145.0	3.399	0.42	0.61	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes; high strain Δ 32.8
T15 T15	165	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_384 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.5 · logP 2.38 · TPSA 33.9	40.4	0.31	3.8500	-0.8824	6	15.93	364.5	2.38	33.9	5.328	0.65	0.74	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein clashes
T15 T15	166	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1655 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein clash; 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 449.5 · logP 3.99 · TPSA 88.1	39.4	0.36	2.8256	-0.7417	8	20.47	449.5	3.99	88.1	2.826	0.55	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; moderate strain Δ 20.5
T15 T15	167	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45874785 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.6 · logP 2.47 · TPSA 61.9	36.4	0.45	2.6505	-0.8892	13	19.08	419.6	2.47	61.9	1.975	0.55	0.61	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T15 T15	168	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1663 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; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 440.5 · logP 4.73 · TPSA 75.2	37.2	0.32	3.1848	-0.7220	7	16.04	440.5	4.73	75.2	2.795	0.40	0.68	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash
T15 T15	169	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_227 38% of hydrophobic surface appears solvent-exposed (12/32 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 24.0, geometry warning, and strain ΔE = 24.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 488.8 · logP 2.06 · TPSA 15.4	37.0	0.52	1.2852	-0.7001	12	24.00	488.8	2.06	15.4	5.577	0.58	0.60	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 24.0
T15 T15	170	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_285 36% of hydrophobic surface appears solvent-exposed (10/28 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 28.8, geometry warning, and strain ΔE = 28.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 418.6 · logP 3.31 · TPSA 19.7	35.1	0.38	2.8921	-0.7659	10	28.76	418.6	3.31	19.7	5.180	0.62	0.54	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 28.8
T15 T15	171	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_394 50% of hydrophobic surface appears solvent-exposed (13/26 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 27.7, geometry warning, and strain ΔE = 27.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 392.6 · logP 2.90 · TPSA 44.9	35.5	0.46	2.5889	-0.8759	13	27.73	392.6	2.90	44.9	5.288	0.65	0.57	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 27.7
T15 T15	172	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_204 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 16 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 431.4 · logP 4.84 · TPSA 24.7	36.7	0.29	4.2597	-0.8715	6	16.64	431.4	4.84	24.7	5.340	0.46	0.74	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 2 protein clashes
T15 T15	173	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_264 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 1 protein clash; 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 488.7 · logP 1.05 · TPSA 32.4	34.0	0.35	3.0069	-0.6849	14	47.10	488.7	1.05	32.4	5.603	0.73	0.81	0.66	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 47.1
T15 T15	174	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_52 52% of hydrophobic surface appears solvent-exposed (13/25 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 362.6 · logP 2.79 · TPSA 32.1	35.6	0.42	3.2266	-0.9288	13	15.92	362.6	2.79	32.1	5.366	0.65	0.57	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes
T15 T15	175	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_174 52% of hydrophobic surface appears solvent-exposed (13/25 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.5 · logP 3.04 · TPSA 33.5	36.2	0.42	2.9784	-0.8918	13	12.56	375.5	3.04	33.5	4.957	0.65	0.57	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T15 T15	176	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_112 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 20 clashes; 1 protein clash; moderate strain Δ 24.7, geometry warning, and strain ΔE = 24.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 487.7 · logP 4.57 · TPSA 34.0	35.9	0.29	3.1802	-0.6552	2	24.69	487.7	4.57	34.0	5.004	0.28	0.74	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 20 clashes; 1 protein clash; moderate strain Δ 24.7
T15 T15	177	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_171 50% of hydrophobic surface appears solvent-exposed (12/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.5 · logP 2.10 · TPSA 21.1	35.8	0.42	2.9501	-0.9200	12	12.55	348.5	2.10	21.1	5.461	0.65	0.51	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T15 T15	178	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_214 52% of hydrophobic surface appears solvent-exposed (13/25 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 430.4 · logP 4.82 · TPSA 16.5	32.4	0.44	3.1123	-0.9386	13	13.45	430.4	4.82	16.5	4.989	0.46	0.49	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T15 T15	179	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_13 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 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 452.7 · logP 4.01 · TPSA 8.9	36.5	0.48	1.5598	-0.7020	7	25.66	452.7	4.01	8.9	5.460	0.28	0.74	0.58	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 25.7
T15 T15	180	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_305 43% of hydrophobic surface appears solvent-exposed (13/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 20.8, geometry warning, and strain ΔE = 20.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 438.6 · logP 4.29 · TPSA 20.6	33.2	0.44	2.3737	-0.7421	13	20.84	438.6	4.29	20.6	4.941	0.43	0.63	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 20.8
T15 T15	181	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_378 54% of hydrophobic surface appears solvent-exposed (14/26 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 3 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 408.6 · logP 1.45 · TPSA 35.2	30.7	0.25	4.1044	-0.8086	14	19.58	408.6	1.45	35.2	5.435	0.73	0.59	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes
T15 T15	182	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_17 Hydrophobic burial looks adequate: 23% exposed (6/26 atoms). No penalty flagged. Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.3, geometry warning, and strain ΔE = 23.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 460.5 · logP 3.39 · TPSA 35.3	35.2	0.34	3.5402	-0.8296	6	23.34	460.5	3.39	35.3	5.684	0.50	0.57	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.3
T15 T15	183	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_3 54% of hydrophobic surface appears solvent-exposed (14/26 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 376.6 · logP 2.44 · TPSA 8.9	34.0	0.42	3.1882	-0.9250	14	14.07	376.6	2.44	8.9	5.643	0.65	0.51	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T15 T15	184	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_189 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 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 369.5 · logP 3.69 · TPSA 74.0	45.6	0.55	1.2381	-0.8684	5	23.48	369.5	3.69	74.0	2.590	0.62	0.49	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; moderate strain Δ 23.5
T15 T15	185	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Babesia_11 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 30.6, geometry warning, and strain ΔE = 30.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 371.4 · logP 2.07 · TPSA 92.9	42.2	0.51	1.6070	-0.8725	4	30.57	371.4	2.07	92.9	4.550	0.58	0.54	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 30.6
T15 T15	186	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_279 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; high strain Δ 31.0, geometry warning, and strain ΔE = 31.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 447.7 · logP 2.85 · TPSA 26.3	44.6	0.55	0.9612	-0.7054	5	31.01	447.7	2.85	26.3	4.677	0.62	0.58	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein contact clash; high strain Δ 31.0
T15 T15	187	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18455503 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 15 clashes; 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 411.8 · logP 3.98 · TPSA 90.4	44.1	0.47	1.9850	-0.8625	4	21.61	411.8	3.98	90.4	2.617	0.55	0.57	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 7 protein contact clashes; moderate strain Δ 21.6
T15 T15	188	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_23 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 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 429.5 · logP 3.81 · TPSA 82.0	38.1	0.39	2.4947	-0.7283	12	24.45	429.5	3.81	82.0	2.811	0.58	0.72	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 24.4
T15 T15	189	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_240 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 43.5, geometry warning, and strain ΔE = 43.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 472.7 · logP 3.76 · TPSA 36.8	42.5	0.57	1.3412	-0.7335	7	43.54	472.7	3.76	36.8	4.955	0.47	0.74	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 43.5
T15 T15	190	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC357 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 4 clashes; 4 protein clashes; moderate strain Δ 23.7, geometry warning, and strain ΔE = 23.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.3 · logP 0.61 · TPSA 85.0	39.1	0.37	4.1921	-1.2264	7	23.70	264.3	0.61	85.0	2.772	0.70	0.37	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 4 protein clashes; moderate strain Δ 23.7
T15 T15	191	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_74 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; high strain Δ 37.3, geometry warning, and strain ΔE = 37.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 489.0 · logP 1.48 · TPSA 93.8	36.4	0.43	2.3693	-0.7750	14	37.28	489.0	1.48	93.8	4.908	0.66	0.84	0.46	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 37.3
T15 T15	192	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_46 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 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 478.4 · logP 3.61 · TPSA 72.2	41.4	0.43	2.3329	-0.8211	2	36.58	478.4	3.61	72.2	4.400	0.50	0.65	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 36.6
T15 T15	193	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_190 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.4, geometry warning, and strain ΔE = 31.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 490.7 · logP 1.35 · TPSA 41.2	38.0	0.40	2.3691	-0.6912	10	31.43	490.7	1.35	41.2	5.690	0.70	0.74	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.4
T15 T15	194	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC230 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; high strain Δ 49.6, geometry warning, and strain ΔE = 49.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 386.5 · logP 1.10 · TPSA 87.0	42.3	0.45	2.5227	-0.8696	7	49.61	386.5	1.10	87.0	3.015	0.70	0.61	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 49.6
T15 T15	195	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_234 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash; high strain Δ 33.7, geometry warning, and strain ΔE = 33.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 460.7 · logP 1.79 · TPSA 25.5	37.2	0.38	2.6577	-0.7387	8	33.69	460.7	1.79	25.5	6.493	0.70	0.67	0.56	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 33.7
T15 T15	196	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_MV-39 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; high strain Δ 37.2, geometry warning, and strain ΔE = 37.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 429.4 · logP -0.14 · TPSA 83.7	39.9	0.37	3.6571	-0.9177	7	37.17	429.4	-0.14	83.7	5.143	0.70	0.65	0.55	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 37.2
T15 T15	197	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_157 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 17 clashes; 2 protein clashes; 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 422.6 · logP 3.55 · TPSA 43.1	36.8	0.23	4.2308	-0.7652	7	23.46	422.6	3.55	43.1	5.243	0.65	0.72	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 2 protein clashes; moderate strain Δ 23.5
T15 T15	198	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_171 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; high strain Δ 46.3, geometry warning, and strain ΔE = 46.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 470.6 · logP 2.06 · TPSA 45.8	44.5	0.54	1.8057	-0.7828	6	46.31	470.6	2.06	45.8	4.055	0.58	0.72	0.62	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 46.3
T15 T15	199	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0828 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; 6 protein contact clashes; high strain Δ 94.2, geometry warning, and strain ΔE = 94.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 498.5 · logP 0.54 · TPSA 223.9	41.7	0.45	2.1077	-0.7065	4	94.24	498.5	0.54	223.9	3.401	0.56	0.85	0.33	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 94.2
T15 T15	200	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z165051308 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash; high strain Δ 40.6, geometry warning, and strain ΔE = 40.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 2.47 · TPSA 70.6	37.8	0.40	3.3577	-0.9300	10	40.59	348.4	2.47	70.6	3.231	0.62	0.61	0.64	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 40.6

Score composition ▼ show

Docking 28% · final rank, interaction-normalized score, raw docking score

Burial 18% · absolute exposed hydrophobic atom count (lower is better)

Strain 14% · strain delta, intra score, geometry sanity

Safety / ADMET 18% · ADMET score with hERG/AMES/DILI/bioaccumulation penalties — Pareto objective

Ecotoxicology 9% · fish/daphnia/algae LC50 classes + bioaccumulation + persistence — Pareto objective

Synthesis 10% · SA score when available, otherwise Fsp3 proxy

Native similarity 12% · contact and H-bond recall when a native reference exists

Diversity shortlist 0% · cached shortlist already includes the novelty-aware selection step

How ranking works: Pareto fronts are built from six default objectives — docking score, ligand efficiency, burial depth, strain energy, ADMET safety, and ecotoxicology (fish/daphnia/algae LC₅₀ + bioaccumulation + persistence). Front 1 contains non-dominated ligands: no other ligand beats them across all six objectives simultaneously. Inside each front, ligands are ordered by a compromise score with explicit penalties for PAINS, reactivity, toxicity alerts, geometry warnings, excluded poses, and artifact annotations. The top 200 are returned using a diversity-aware selection step.

Methodology ▼ show

1. Candidate definition. For each target we keep one best pose per ligand, so the shortlist is not inflated by many similar poses of the same compound.

2. Objective set. Each ligand is evaluated across docking quality, absolute nonpolar solvent exposure (`n_exposed`), conformational strain, native-like interaction similarity when a native reference exists, safety and ecotoxicology, synthesizability, and general developability indicators such as QED.

2a. SASA / burial source. `SASA: done` = cached FreeSASA metrics. `queued/running` = background worker scheduled. `failed` = worker failed. `missing` = no SASA cached yet.

3. Liability penalties. PAINS motifs, reactive groups, toxicity alerts, artifact annotations, geometry warnings, and excluded-pose flags reduce the compromise score and are shown explicitly.

4. Pareto ranking. Front 1 = non-dominated ligands (no other ligand is better in all objectives simultaneously). Lower front number = more balanced profile.

5. Missing SASA handling. Missing SASA lowers `Data completeness` to `Provisional` but does not automatically reject a ligand. Binding and geometry axes stay independent.

6. Compromise score. `100 × clamp(weighted positive − liability penalty − missing-data penalty)`. Weights: docking 28%, burial 18%, strain 14%, safety/ecotox 18%, synthesis 10%, native similarity 12% (when reference exists).

7. Component details. Docking = `final_rank_score` 55% + `score_inter_norm` 30% + raw `score` 15%. Strain = `strain_delta` 55% + `score_intra_norm` 30% + geometry sanity 15%.

8. Final shortlist. Top 50 per target taken front-by-front with diversity-aware selection — near-duplicate analogs do not dominate.

How to read the table. `Pareto` = non-dominated layer, `Compromise` = within-front ordering score, `n_exposed` = burial proxy (lower is better), `Strain dE` = conformational stress, colored dots = quick green/orange/red cue.

How to use selections. Mark compounds row-by-row, save to `Current`/`Temp`/`A/B/C` sets, export to SDF/XLSX/CSV, or send to downstream analysis pages.