Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

L. donovani rab5a · T22

L. donovani

Protein: Rab5a GTPase

Targets

each capped at 50 ligands

Best-pose candidates

533

one best pose per ligand per target

Synth metric

SA score

direct SA metric

Absolute burial proxy

n_exposed

absolute exposed hydrophobic atoms, not fraction

Pareto front 1

non-dominated ligands across all selected targets

Burial source

FreeSASA 200

Proxy 0 · Missing 0

Metrics coverage

Done 200

Pending 0 · Failed 0 · Missing 0

Diversity shortlist

Novelty 0.45

High novelty 200 · Close analogs 0

New vs legacy top 50

Added 2 · Dropped 2

Stayed 198 of 200 legacy picks

T22

Native Front 1: 28

200 / 533 shortlisted

Best: Z19547115 · score 56.3

Pareto layers observed: 10

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

Diversity: novelty 0.45 · close analogs 0

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

Added: Z2417557127, Z30488659 · Dropped: MK220, MK218

Table view

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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
T22 T22	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19547115 native-like contacts, clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 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 373.5 · logP 1.67 · TPSA 71.3	56.3	0.69	1.1692	-1.2022	8	13.37	373.5	1.67	71.3	2.132	0.76	0.77	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes
T22 T22	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC323 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.4 · logP 0.04 · TPSA 89.7	55.4	0.64	3.1444	-1.9351	2	13.83	292.4	0.04	89.7	2.951	0.70	0.68	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T22 T22	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1501485351 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 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 365.8 · logP 2.66 · TPSA 96.0	55.2	0.68	1.7331	-1.4312	2	23.47	365.8	2.66	96.0	3.153	0.62	0.73	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 23.5
T22 T22	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29149152 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; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.4 · logP 0.94 · TPSA 86.4	54.2	0.61	1.7970	-1.2303	6	13.84	354.4	0.94	86.4	2.217	0.73	0.77	0.89	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T22 T22	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55696460 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 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 316.3 · logP 1.85 · TPSA 125.1	52.8	0.51	2.6730	-1.3796	1	22.92	316.3	1.85	125.1	1.865	0.70	0.69	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 22.9
T22 T22	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56841578 native-like contacts, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes, geometry warning, and strain ΔE = 18.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.5 · logP 1.86 · TPSA 55.4	50.6	0.54	3.0608	-1.6011	6	18.32	331.5	1.86	55.4	2.910	0.76	0.71	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes
T22 T22	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49615771 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 256.3 · logP 2.44 · TPSA 85.4	50.8	0.67	2.1250	-1.6479	8	9.54	256.3	2.44	85.4	2.378	0.73	0.42	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T22 T22	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_181 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 25.6, geometry warning, and strain ΔE = 25.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 367.4 · logP 1.58 · TPSA 128.2	52.2	0.43	3.6943	-1.3215	0	25.57	367.4	1.58	128.2	2.538	0.66	0.86	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 25.6
T22 T22	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC408 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 9 protein contact 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 361.4 · logP 2.25 · TPSA 104.5	50.1	0.69	1.2690	-1.2066	9	19.11	361.4	2.25	104.5	3.275	0.58	0.72	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 9 protein contact clashes
T22 T22	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z115639124 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 290.4 · logP 3.10 · TPSA 59.1	50.1	0.52	3.1763	-1.5911	4	17.09	290.4	3.10	59.1	2.032	0.73	0.52	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T22 T22	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0254 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 4 clashes; 3 protein clashes; 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 278.1 · logP 0.41 · TPSA 98.5	49.7	0.70	3.0953	-2.2858	7	27.41	278.1	0.41	98.5	2.312	0.73	0.36	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 27.4
T22 T22	12	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_39 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; high strain Δ 32.3, geometry warning, and strain ΔE = 32.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.4 · logP 3.04 · TPSA 46.1	49.4	0.57	2.1158	-1.3198	1	32.27	332.4	3.04	46.1	3.155	0.62	0.61	0.77	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 32.3
T22 T22	13	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18754651 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 12 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 323.4 · logP 3.18 · TPSA 54.5	49.0	0.56	2.5251	-1.3751	2	19.52	323.4	3.18	54.5	2.092	0.62	0.36	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T22 T22	14	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25103234 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; 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 308.4 · logP 2.59 · TPSA 61.3	49.1	0.43	3.8016	-1.5005	5	6.70	308.4	2.59	61.3	2.251	0.76	0.55	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T22 T22	15	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49547294 strong docking, reasonable synthesis profile Details Why selected: Strong docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 12 protein contact clashes; moderate strain Δ 28.3, geometry warning, and strain ΔE = 28.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 257.2 · logP 1.26 · TPSA 94.8	48.9	0.77	1.3212	-1.6128	13	28.34	257.2	1.26	94.8	2.196	0.73	0.44	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 12 protein contact clashes; moderate strain Δ 28.3
T22 T22	16	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC324 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 305.4 · logP 0.95 · TPSA 76.8	53.1	0.71	2.2654	-1.8252	9	11.67	305.4	0.95	76.8	2.783	0.70	0.73	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T22 T22	17	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z241739672 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 378.9 · logP 3.05 · TPSA 66.5	47.4	0.48	3.1855	-1.2975	7	13.43	378.9	3.05	66.5	1.834	0.65	0.60	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T22 T22	18	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56832742 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 70.7, geometry warning, and strain ΔE = 70.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.5 · logP 3.67 · TPSA 124.9	47.1	0.55	2.3607	-1.2469	0	70.70	395.5	3.67	124.9	3.373	0.58	0.78	0.66	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 70.7
T22 T22	19	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z116369884 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 clashes; 5 protein clashes, geometry warning, and strain ΔE = 18.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 215.2 · logP -1.06 · TPSA 115.3	48.5	0.60	4.0086	-2.2910	7	18.53	215.2	-1.06	115.3	1.773	0.67	0.57	0.33	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 5 clashes; 5 protein clashes
T22 T22	20	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27682886 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.3 · logP 1.65 · TPSA 89.3	48.9	0.45	3.7065	-1.4640	7	12.07	308.3	1.65	89.3	1.626	0.73	0.67	0.90	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T22 T22	21	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z124328460 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 20.4, geometry warning, and strain ΔE = 20.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 2.47 · TPSA 101.3	49.6	0.42	3.7132	-1.3584	1	20.40	331.4	2.47	101.3	1.884	0.62	0.70	0.80	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 20.4
T22 T22	22	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_ACDS_29 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 2.77 · TPSA 106.8	44.0	0.57	2.0970	-1.2124	13	9.10	326.4	2.77	106.8	3.078	0.58	0.69	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T22 T22	23	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC89 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash and strain ΔE = 20.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 429.6 · logP 3.56 · TPSA 91.4	43.9	0.56	2.1162	-1.0329	23	19.97	429.6	3.56	91.4	4.540	0.70	0.72	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 6 clashes; 1 protein clash
T22 T22	24	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: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 2 protein clashes; 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 281.3 · logP 0.15 · TPSA 144.2	45.1	0.54	3.3258	-1.6780	0	28.82	281.3	0.15	144.2	2.469	0.53	0.39	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 28.8
T22 T22	25	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28346745 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 24.9, geometry warning, and strain ΔE = 24.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.5 · logP 4.56 · TPSA 88.8	44.0	0.61	2.0852	-1.0775	10	24.87	416.5	4.56	88.8	2.447	0.36	0.65	0.47	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 24.9
T22 T22	26	1 Front 1 (non-dominated)	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 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 433.6 · logP 1.84 · TPSA 71.1	44.6	0.45	3.1230	-1.1165	6	15.12	433.6	1.84	71.1	2.193	0.67	0.58	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 1 protein clash
T22 T22	27	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_110 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.4 · logP 3.82 · TPSA 110.0	41.4	0.37	4.3986	-1.1721	11	17.53	395.4	3.82	110.0	2.508	0.58	0.70	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes
T22 T22	28	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57300837 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 386.9 · logP 4.27 · TPSA 66.5	40.5	0.36	3.8782	-1.2091	3	13.42	386.9	4.27	66.5	2.166	0.43	0.44	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T22 T22	29	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_35 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes; high strain Δ 38.0, geometry warning, and strain ΔE = 38.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.2 · logP 0.51 · TPSA 136.4	48.9	0.56	3.0373	-1.6924	4	38.03	301.2	0.51	136.4	3.504	0.66	0.80	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes; high strain Δ 38.0
T22 T22	30	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_169 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 291.3 · logP 2.70 · TPSA 74.6	51.6	0.66	1.3414	-1.3810	8	17.87	291.3	2.70	74.6	2.040	0.73	0.65	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T22 T22	31	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK175 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes; high strain Δ 32.2, geometry warning, and strain ΔE = 32.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 370.5 · logP 0.08 · TPSA 112.2	48.8	0.43	3.8087	-1.4014	4	32.17	370.5	0.08	112.2	2.823	0.73	0.81	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; high strain Δ 32.2
T22 T22	32	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC345 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 3 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	47.8	0.68	2.9555	-2.1134	10	12.45	222.2	-0.19	107.0	3.167	0.73	0.43	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes
T22 T22	33	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	CKP-35 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 240.3 · logP 2.50 · TPSA 58.3	46.7	0.55	3.2508	-1.7641	8	13.29	240.3	2.50	58.3	1.956	0.73	0.40	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T22 T22	34	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1053 100% of hydrophobic surface is solvent-exposed (10/10 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 23.2, geometry warning, and strain ΔE = 23.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 286.7 · logP -1.07 · TPSA 113.0	45.9	0.68	2.2098	-1.6805	10	23.21	286.7	-1.07	113.0	3.901	0.73	0.35	0.64	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 23.2
T22 T22	35	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30858102 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.9 · logP 3.17 · TPSA 89.3	48.7	0.55	3.4329	-1.5933	8	14.40	394.9	3.17	89.3	2.018	0.58	0.79	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T22 T22	36	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_174 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 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 347.4 · logP 3.90 · TPSA 74.8	46.5	0.55	1.8145	-1.2074	5	28.87	347.4	3.90	74.8	1.967	0.62	0.55	0.59	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 28.9
T22 T22	37	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857987 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.8 · logP 1.89 · TPSA 89.3	50.4	0.54	3.0587	-1.4892	9	13.79	352.8	1.89	89.3	1.746	0.70	0.78	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T22 T22	38	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30932461 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 4 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 358.4 · logP 1.37 · TPSA 119.5	48.0	0.39	4.6972	-1.4959	7	15.78	358.4	1.37	119.5	1.955	0.70	0.83	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 4 protein clashes
T22 T22	39	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29673175 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; high strain Δ 36.1, geometry warning, and strain ΔE = 36.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 2.93 · TPSA 97.8	46.3	0.48	4.1273	-1.4900	5	36.07	331.4	2.93	97.8	2.691	0.58	0.65	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; high strain Δ 36.1
T22 T22	40	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49565795 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 3.37 · TPSA 61.8	45.7	0.55	2.2198	-1.1333	10	12.65	355.4	3.37	61.8	1.897	0.62	0.55	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T22 T22	41	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z118508076 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; high strain Δ 31.8, geometry warning, and strain ΔE = 31.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 4.35 · TPSA 67.5	45.8	0.69	1.9204	-1.3701	10	31.77	355.4	4.35	67.5	2.597	0.43	0.63	0.44	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 31.8
T22 T22	42	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z443419884 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 25.6, geometry warning, and strain ΔE = 25.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 483.0 · logP 3.99 · TPSA 84.4	45.4	0.54	2.1081	-1.0510	5	25.57	483.0	3.99	84.4	2.682	0.44	0.67	0.55	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 25.6
T22 T22	43	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56261632 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.3 · logP 3.01 · TPSA 101.3	49.5	0.55	3.1764	-1.5026	8	9.84	388.3	3.01	101.3	1.855	0.62	0.73	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T22 T22	44	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z53223394 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 312.4 · logP 0.32 · TPSA 118.0	47.9	0.52	3.1797	-1.5344	7	17.86	312.4	0.32	118.0	2.865	0.73	0.60	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes
T22 T22	45	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44089721 68% of hydrophobic surface is solvent-exposed (13/19 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 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 291.4 · logP 2.08 · TPSA 37.6	44.6	0.66	1.6931	-1.4476	13	8.99	291.4	2.08	37.6	3.756	0.73	0.41	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T22 T22	46	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49605089 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 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 418.5 · logP 1.14 · TPSA 132.2	45.1	0.46	3.3000	-1.2095	6	24.22	418.5	1.14	132.2	2.531	0.63	0.62	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 24.2
T22 T22	47	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_88 clean safety profile, 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; 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 331.4 · logP 3.59 · TPSA 49.2	44.0	0.51	2.7001	-1.3543	10	22.94	331.4	3.59	49.2	2.548	0.76	0.50	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 22.9
T22 T22	48	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0915 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP -0.16 · TPSA 98.2	43.6	0.46	3.8953	-1.6195	11	9.66	282.3	-0.16	98.2	2.377	0.73	0.51	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T22 T22	49	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29406212 clean safety profile, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.4 · logP 1.83 · TPSA 70.8	45.7	0.55	2.7470	-1.4214	12	13.32	346.4	1.83	70.8	2.101	0.76	0.52	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T22 T22	50	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30564216 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; high strain Δ 31.9, geometry warning, and strain ΔE = 31.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.8 · logP 2.77 · TPSA 66.5	46.1	0.48	3.2271	-1.4427	3	31.93	352.8	2.77	66.5	1.753	0.65	0.51	0.90	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 31.9
T22 T22	51	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56882059 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 21.6, geometry warning, and strain ΔE = 21.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 424.5 · logP 4.23 · TPSA 77.8	44.6	0.57	2.4534	-1.1932	9	21.58	424.5	4.23	77.8	2.391	0.36	0.83	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 21.6
T22 T22	52	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0824 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 8 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 266.3 · logP 0.15 · TPSA 117.9	44.9	0.50	3.4354	-1.6822	6	23.07	266.3	0.15	117.9	2.355	0.73	0.36	0.73	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 23.1
T22 T22	53	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z193095380 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 24.9, geometry warning, and strain ΔE = 24.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 333.4 · logP 2.67 · TPSA 64.6	41.8	0.32	4.7547	-1.3693	5	24.89	333.4	2.67	64.6	2.379	0.65	0.53	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 24.9
T22 T22	54	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_138 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 22.8, geometry warning, and strain ΔE = 22.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 416.4 · logP 3.52 · TPSA 112.7	44.0	0.23	4.7542	-1.0520	1	22.83	416.4	3.52	112.7	2.575	0.55	0.84	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 22.8
T22 T22	55	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56811143 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 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	42.6	0.48	2.9209	-1.1721	12	10.72	423.9	3.53	75.3	2.288	0.55	0.70	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T22 T22	56	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_32 well-buried hydrophobics, native-like contacts Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes; high strain Δ 43.7, geometry warning, and strain ΔE = 43.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.3 · logP 0.76 · TPSA 136.4	48.5	0.58	2.5587	-1.5357	5	43.75	315.3	0.76	136.4	3.508	0.66	0.83	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; high strain Δ 43.7
T22 T22	57	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1537384907 reasonable synthesis profile Details Why selected: Good docking score, 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 344.4 · logP 4.36 · TPSA 59.1	41.0	0.61	1.9087	-1.2628	17	10.73	344.4	4.36	59.1	2.458	0.62	0.52	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T22 T22	58	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0624 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; high strain Δ 30.5, geometry warning, and strain ΔE = 30.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 395.5 · logP 2.16 · TPSA 144.0	42.6	0.58	2.3851	-1.3038	6	30.48	395.5	2.16	144.0	2.694	0.42	0.65	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 1 protein clash; high strain Δ 30.5
T22 T22	59	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0822 reasonable synthesis profile Details Why selected: Good docking score and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.7, geometry warning, and strain ΔE = 31.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP -0.26 · TPSA 144.0	44.2	0.60	2.6818	-1.6945	6	31.67	281.3	-0.26	144.0	2.358	0.60	0.35	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.7
T22 T22	60	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31477806 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 5 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 290.3 · logP 1.26 · TPSA 89.3	45.0	0.33	4.8200	-1.5284	7	14.44	290.3	1.26	89.3	1.496	0.73	0.65	0.89	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein clashes
T22 T22	61	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_68 clean safety profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 25.9, geometry warning, and strain ΔE = 25.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 448.4 · logP 1.68 · TPSA 52.0	39.0	0.65	1.0097	-1.0091	18	25.91	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; 10 clashes; 5 protein contact clashes; moderate strain Δ 25.9
T22 T22	62	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1546616194 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 4 protein clashes; high strain Δ 38.7, geometry warning, and strain ΔE = 38.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 287.2 · logP -0.05 · TPSA 136.4	43.8	0.48	3.9117	-1.6429	5	38.73	287.2	-0.05	136.4	3.382	0.70	0.44	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 4 protein clashes; high strain Δ 38.7
T22 T22	63	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49576315 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; 4 protein clashes; high strain Δ 57.3, geometry warning, and strain ΔE = 57.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 379.4 · logP 1.70 · TPSA 143.3	41.9	0.30	4.9136	-1.3388	2	57.33	379.4	1.70	143.3	2.726	0.63	0.81	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein clashes; high strain Δ 57.3
T22 T22	64	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56857031 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 26.4, geometry warning, and strain ΔE = 26.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.4 · logP 2.82 · TPSA 88.1	40.5	0.64	2.4901	-1.5777	7	26.43	304.4	2.82	88.1	2.235	0.34	0.42	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 26.4
T22 T22	65	2 Front 2	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; 11 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.6 · logP 2.47 · TPSA 61.9	42.1	0.47	2.8419	-1.1217	7	18.04	419.6	2.47	61.9	1.975	0.55	0.56	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 1 protein clash
T22 T22	66	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45900933 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.5 · logP 2.21 · TPSA 52.6	41.7	0.45	3.1882	-1.2120	6	14.78	393.5	2.21	52.6	1.993	0.59	0.46	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 1 protein clash
T22 T22	67	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27745923 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; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 3.78 · TPSA 57.7	35.9	0.29	4.4842	-1.1088	16	11.98	394.5	3.78	57.7	1.859	0.62	0.69	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein clashes
T22 T22	68	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27521484 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 4 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 382.4 · logP 4.22 · TPSA 79.9	31.6	0.16	5.5556	-1.0693	10	12.27	382.4	4.22	79.9	2.099	0.40	0.61	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 4 protein clashes
T22 T22	69	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956756 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 263.3 · logP 3.82 · TPSA 53.4	50.1	0.65	1.6652	-1.5328	11	10.68	263.3	3.82	53.4	2.238	0.73	0.71	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T22 T22	70	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC271 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.3 · logP 2.30 · TPSA 91.4	49.8	0.60	2.1446	-1.4285	10	14.78	297.3	2.30	91.4	2.229	0.70	0.75	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T22 T22	71	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45537946 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 23.4, geometry warning, and strain ΔE = 23.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 0.95 · TPSA 106.3	49.8	0.51	3.4621	-1.5542	7	23.37	344.4	0.95	106.3	1.784	0.73	0.72	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 23.4
T22 T22	72	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56811592 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 20.7, geometry warning, and strain ΔE = 20.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.5 · logP 2.47 · TPSA 92.4	43.5	0.51	2.8200	-1.2495	8	20.72	375.5	2.47	92.4	2.554	0.62	0.47	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 20.7
T22 T22	73	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z96281652 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 25.6, geometry warning, and strain ΔE = 25.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 373.4 · logP 1.88 · TPSA 90.0	45.2	0.52	2.2390	-1.1838	9	25.61	373.4	1.88	90.0	2.419	0.73	0.60	0.76	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 25.6
T22 T22	74	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57009636 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 3 protein clashes, geometry warning, and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.3 · logP 1.60 · TPSA 88.0	43.4	0.38	4.1059	-1.3993	8	18.59	315.3	1.60	88.0	2.587	0.73	0.62	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T22 T22	75	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_84 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 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 378.4 · logP 2.71 · TPSA 101.6	41.8	0.59	1.8869	-1.0851	14	23.53	378.4	2.71	101.6	3.826	0.58	0.69	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 23.5
T22 T22	76	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19455379 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.4 · logP 1.88 · TPSA 124.3	43.5	0.44	3.2742	-1.3024	8	15.91	344.4	1.88	124.3	2.724	0.70	0.56	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes
T22 T22	77	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44305068 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 21.6, geometry warning, and strain ΔE = 21.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.8 · logP 3.74 · TPSA 102.4	42.5	0.54	2.4016	-1.1587	11	21.63	400.8	3.74	102.4	2.336	0.58	0.51	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 21.6
T22 T22	78	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2418739356 reasonable synthesis profile Details Why selected: Some docking support 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 311.8 · logP 3.46 · TPSA 66.4	43.5	0.51	3.0197	-1.5280	8	13.61	311.8	3.46	66.4	2.005	0.65	0.36	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T22 T22	79	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0569 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 20.6, geometry warning, and strain ΔE = 20.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.3 · logP 0.23 · TPSA 141.2	42.8	0.50	3.0034	-1.3992	7	20.61	324.3	0.23	141.2	2.403	0.60	0.39	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 20.6
T22 T22	80	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z23213151 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 5 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 355.4 · logP 2.19 · TPSA 90.3	41.3	0.45	3.1419	-1.2439	11	16.58	355.4	2.19	90.3	3.225	0.62	0.66	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes
T22 T22	81	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45537933 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 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 326.4 · logP 0.81 · TPSA 106.3	48.3	0.48	3.5922	-1.5400	7	22.81	326.4	0.81	106.3	1.714	0.73	0.64	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 22.8
T22 T22	82	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_316 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; 16 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 426.6 · logP 3.87 · TPSA 45.9	40.7	0.52	2.4078	-1.0957	9	18.64	426.6	3.87	45.9	4.892	0.62	0.53	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash
T22 T22	83	3 Front 3	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; 10 clashes; 5 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 302.2 · logP 1.99 · TPSA 131.4	39.2	0.28	5.1522	-1.4452	6	25.15	302.2	1.99	131.4	2.545	0.63	0.57	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 5 protein clashes; moderate strain Δ 25.1
T22 T22	84	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57906432 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 378.8 · logP 3.60 · TPSA 102.4	40.5	0.39	3.6784	-1.2049	9	13.92	378.8	3.60	102.4	2.123	0.58	0.53	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T22 T22	85	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57906434 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 372.4 · logP 2.94 · TPSA 102.4	41.8	0.42	4.2802	-1.4686	10	13.31	372.4	2.94	102.4	2.206	0.58	0.66	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T22 T22	86	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27681463 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 13 clashes; 2 protein clashes; high strain Δ 31.8, geometry warning, and strain ΔE = 31.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 425.5 · logP 2.13 · TPSA 122.7	40.1	0.37	3.6179	-1.0818	5	31.85	425.5	2.13	122.7	2.678	0.52	0.59	0.66	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 31.8
T22 T22	87	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_182 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; 2 protein clashes; moderate strain Δ 20.3, geometry warning, and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.4 · logP 2.33 · TPSA 102.1	46.1	0.44	3.5038	-1.2640	7	20.27	366.4	2.33	102.1	2.517	0.58	0.84	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 20.3
T22 T22	88	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_97 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 411.5 · logP 3.53 · TPSA 94.5	38.1	0.32	4.6365	-1.2366	10	13.65	411.5	3.53	94.5	3.083	0.55	0.68	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 3 protein clashes
T22 T22	89	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2022_32 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 4 protein clashes; high strain Δ 70.8, geometry warning, and strain ΔE = 70.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 443.2 · logP -2.27 · TPSA 243.3	39.0	0.45	4.1725	-1.4993	5	70.77	443.2	-2.27	243.3	4.301	0.56	0.79	0.19	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein clashes; high strain Δ 70.8
T22 T22	90	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_339 60% of hydrophobic surface is solvent-exposed (6/10 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 well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; high strain Δ 34.4, geometry warning, and strain ΔE = 34.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 304.7 · logP -2.11 · TPSA 144.2	38.7	0.42	3.7636	-1.5316	6	34.43	304.7	-2.11	144.2	4.016	0.60	0.55	0.42	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 34.4
T22 T22	91	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_303 56% of hydrophobic surface appears solvent-exposed (15/27 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 398.6 · logP 3.42 · TPSA 29.4	37.1	0.51	2.2161	-1.0122	15	15.78	398.6	3.42	29.4	4.902	0.62	0.56	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T22 T22	92	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57392960 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 419.9 · logP 4.26 · TPSA 73.3	38.3	0.45	3.4768	-1.2819	10	15.90	419.9	4.26	73.3	2.733	0.40	0.61	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T22 T22	93	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z32377576 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 5 protein clashes; moderate strain Δ 20.4, geometry warning, and strain ΔE = 20.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 417.9 · logP 0.61 · TPSA 149.4	40.8	0.28	5.6257	-1.4671	8	20.45	417.9	0.61	149.4	2.006	0.56	0.78	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 5 protein clashes; moderate strain Δ 20.4
T22 T22	94	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55294982 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 428.3 · logP 4.81 · TPSA 78.5	36.8	0.37	3.7896	-1.1326	12	14.14	428.3	4.81	78.5	1.948	0.43	0.63	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T22 T22	95	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0404 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; 4 protein clashes; high strain Δ 31.2, geometry warning, and strain ΔE = 31.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 298.3 · logP 0.82 · TPSA 120.8	40.3	0.30	5.2378	-1.6345	4	31.20	298.3	0.82	120.8	2.451	0.66	0.49	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein clashes; high strain Δ 31.2
T22 T22	96	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30932242 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 346.5 · logP 2.56 · TPSA 89.3	41.0	0.43	3.4317	-1.2808	12	14.35	346.5	2.56	89.3	1.768	0.62	0.58	0.89	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T22 T22	97	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45872631 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 375.5 · logP 2.07 · TPSA 52.6	41.4	0.54	2.6836	-1.3357	12	14.26	375.5	2.07	52.6	1.868	0.59	0.60	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 1 protein clash
T22 T22	98	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TbNat_133 67% of hydrophobic surface is solvent-exposed (12/18 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; 8 clashes; 4 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.3 · logP 2.08 · TPSA 106.2	33.6	0.27	4.7268	-1.2377	12	17.41	344.3	2.08	106.2	4.172	0.73	0.44	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein clashes
T22 T22	99	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0837 reasonable synthesis profile Details Why selected: Some docking support and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 26.7, geometry warning, and strain ΔE = 26.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP -0.26 · TPSA 144.0	37.2	0.34	4.7186	-1.5924	6	26.68	281.3	-0.26	144.0	2.415	0.60	0.36	0.61	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 26.7
T22 T22	100	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_301 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. 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 412.6 · logP 3.60 · TPSA 42.5	37.0	0.58	1.5392	-0.9976	15	16.57	412.6	3.60	42.5	4.885	0.55	0.66	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 15 clashes; 5 protein contact clashes
T22 T22	101	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_54 clean safety profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 18 clashes; 2 protein clashes; high strain Δ 59.8, geometry warning, and strain ΔE = 59.8 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	24.7	0.28	3.9721	-1.1568	14	59.78	406.6	1.94	58.4	5.458	0.76	0.45	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 18 clashes; 2 protein clashes; high strain Δ 59.8
T22 T22	102	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z133716394 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 4 protein clashes; moderate strain Δ 20.6, geometry warning, and strain ΔE = 20.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.9 · logP 1.81 · TPSA 97.5	48.1	0.48	3.9368	-1.6330	8	20.56	374.9	1.81	97.5	1.870	0.73	0.73	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein clashes; moderate strain Δ 20.6
T22 T22	103	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44852102 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.6, geometry warning, and strain ΔE = 22.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.4 · logP 2.50 · TPSA 73.6	44.8	0.51	2.6883	-1.2497	11	22.62	321.4	2.50	73.6	2.441	0.62	0.77	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.6
T22 T22	104	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z286182030 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; 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 439.7 · logP 2.69 · TPSA 106.3	45.5	0.50	3.2653	-1.4800	7	32.40	439.7	2.69	106.3	2.129	0.62	0.72	0.75	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 32.4
T22 T22	105	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_14 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 29.9, 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 371.4 · logP 3.04 · TPSA 63.4	45.9	0.49	2.6838	-1.1624	7	29.90	371.4	3.04	63.4	2.222	0.62	0.72	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 29.9
T22 T22	106	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19352754 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 26.0, geometry warning, and strain ΔE = 26.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 381.4 · logP 1.83 · TPSA 100.6	43.7	0.49	2.7504	-1.1322	11	25.96	381.4	1.83	100.6	2.421	0.70	0.61	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 26.0
T22 T22	107	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z195195302 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 21.6, 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 351.4 · logP 1.92 · TPSA 101.0	44.4	0.52	2.8331	-1.2933	12	21.61	351.4	1.92	101.0	1.964	0.70	0.63	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 21.6
T22 T22	108	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_40 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 27.0, geometry warning, and strain ΔE = 27.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.5 · logP 2.47 · TPSA 104.5	43.1	0.55	2.7271	-1.2073	11	26.97	388.5	2.47	104.5	2.849	0.58	0.62	0.55	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 27.0
T22 T22	109	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_190 72% of hydrophobic surface is solvent-exposed (13/18 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 24.6, geometry warning, and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 382.4 · logP 3.17 · TPSA 61.5	41.7	0.64	1.4336	-1.1746	13	24.58	382.4	3.17	61.5	3.524	0.50	0.64	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 24.6
T22 T22	110	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z73762419 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 25.2, geometry warning, and strain ΔE = 25.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 353.4 · logP 1.68 · TPSA 89.3	42.2	0.43	3.2807	-1.1588	11	25.20	353.4	1.68	89.3	2.045	0.70	0.60	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 25.2
T22 T22	111	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28905104 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.5 · logP 2.51 · TPSA 57.7	43.6	0.36	3.5296	-1.1275	7	16.99	388.5	2.51	57.7	2.068	0.65	0.69	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T22 T22	112	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z314612464 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 21.8, geometry warning, and strain ΔE = 21.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 314.4 · logP 3.04 · TPSA 68.3	42.7	0.54	2.6917	-1.3959	11	21.77	314.4	3.04	68.3	1.909	0.62	0.52	0.80	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 21.8
T22 T22	113	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0432 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; 3 protein clashes; high strain Δ 37.1, geometry warning, and strain ΔE = 37.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.4 · logP 3.33 · TPSA 110.3	41.6	0.32	4.7519	-1.2603	6	37.11	398.4	3.33	110.3	2.030	0.58	0.79	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein clashes; high strain Δ 37.1
T22 T22	114	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_626 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 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 343.5 · logP 1.71 · TPSA 110.9	41.3	0.39	4.0724	-1.4455	11	22.65	343.5	1.71	110.9	2.415	0.73	0.60	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 22.7
T22 T22	115	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_22 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.4 · logP 3.33 · TPSA 73.0	39.9	0.53	2.4174	-1.1963	15	19.71	354.4	3.33	73.0	2.288	0.62	0.56	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes
T22 T22	116	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_76 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 303.4 · logP 2.51 · TPSA 67.7	39.1	0.42	3.3708	-1.3162	9	16.26	303.4	2.51	67.7	2.507	0.62	0.41	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T22 T22	117	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC287 reasonable synthesis profile Details Why selected: Good docking score and good contact coverage. Main concern: geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 22.4, geometry warning, and strain ΔE = 22.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 235.3 · logP -0.33 · TPSA 98.8	41.3	0.56	3.3999	-1.8555	11	22.41	235.3	-0.33	98.8	3.110	0.73	0.31	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 22.4
T22 T22	118	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29084466 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein clashes, geometry warning, and strain ΔE = 18.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.5 · logP 2.27 · TPSA 109.6	40.2	0.42	3.3936	-1.1892	13	18.50	393.5	2.27	109.6	2.062	0.62	0.68	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T22 T22	119	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0564 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 25.8, geometry warning, and strain ΔE = 25.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.3 · logP 0.35 · TPSA 148.0	41.4	0.49	3.5289	-1.5003	7	25.76	323.3	0.35	148.0	3.165	0.60	0.42	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 25.8
T22 T22	120	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49638306 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 398.4 · logP 3.86 · TPSA 107.7	39.1	0.47	2.9838	-1.1511	17	16.88	398.4	3.86	107.7	2.354	0.58	0.82	0.36	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T22 T22	121	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19129319 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 2 protein clashes; high strain Δ 31.1, geometry warning, and strain ΔE = 31.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 399.5 · logP 2.21 · TPSA 90.2	37.9	0.38	4.1104	-1.0935	13	31.09	399.5	2.21	90.2	2.186	0.58	0.60	0.71	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 31.1
T22 T22	122	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC410 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 4 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 350.4 · logP 2.45 · TPSA 104.8	43.9	0.47	2.9638	-1.2406	8	16.95	350.4	2.45	104.8	3.351	0.58	0.73	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes
T22 T22	123	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31413736 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes; high strain Δ 30.8, geometry warning, and strain ΔE = 30.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 389.8 · logP 0.89 · TPSA 149.4	42.6	0.41	3.7355	-1.4208	7	30.83	389.8	0.89	149.4	1.905	0.63	0.70	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; high strain Δ 30.8
T22 T22	124	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30932232 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 6 protein clashes; moderate strain Δ 22.5, geometry warning, and strain ΔE = 22.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.4 · logP 1.25 · TPSA 89.3	40.3	0.28	5.9101	-1.7324	8	22.50	310.4	1.25	89.3	1.892	0.73	0.53	0.87	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 6 protein clashes; moderate strain Δ 22.5
T22 T22	125	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_170 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 = 19.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 307.3 · logP 2.41 · TPSA 94.8	43.3	0.49	2.9508	-1.4399	8	19.35	307.3	2.41	94.8	2.210	0.58	0.61	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T22 T22	126	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_222 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 14 protein contact 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 432.5 · logP 4.67 · TPSA 81.0	35.2	0.42	2.6318	-0.9810	6	43.57	432.5	4.67	81.0	2.713	0.36	0.56	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 14 protein contact clashes; high strain Δ 43.6
T22 T22	127	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55260483 100% of hydrophobic surface is solvent-exposed (17/17 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 41.2, geometry warning, and strain ΔE = 41.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 400.5 · logP 1.15 · TPSA 123.4	35.5	0.58	2.3059	-1.2572	17	41.24	400.5	1.15	123.4	4.009	0.63	0.50	0.74	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 41.2
T22 T22	128	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49596752 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; 2 protein clashes; moderate strain Δ 20.0, geometry warning, and strain ΔE = 20.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 456.4 · logP 3.17 · TPSA 88.1	35.3	0.31	4.3601	-1.1200	12	20.01	456.4	3.17	88.1	2.247	0.47	0.70	0.55	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 20.0
T22 T22	129	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0976 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; high strain Δ 43.7, geometry warning, and strain ΔE = 43.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 388.5 · logP 2.45 · TPSA 117.9	37.3	0.24	5.2793	-1.2983	5	43.74	388.5	2.45	117.9	2.252	0.58	0.63	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes; high strain Δ 43.7
T22 T22	130	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_32 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 20.5, geometry warning, and strain ΔE = 20.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 465.6 · logP 3.11 · TPSA 87.7	32.6	0.20	4.8370	-0.9237	9	20.49	465.6	3.11	87.7	2.397	0.44	0.60	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein clashes; moderate strain Δ 20.5
T22 T22	131	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56174576 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 370.4 · logP 3.76 · TPSA 66.5	36.7	0.30	4.2285	-1.1666	9	15.55	370.4	3.76	66.5	2.124	0.62	0.41	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T22 T22	132	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_108 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 465.5 · logP 3.26 · TPSA 61.4	28.9	0.31	3.8042	-0.8822	16	15.41	465.5	3.26	61.4	3.403	0.36	0.66	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes
T22 T22	133	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_66 78% of hydrophobic surface is solvent-exposed (21/27 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 5 protein contact 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 487.5 · logP 4.02 · TPSA 50.8	28.6	0.61	1.2737	-0.9599	21	23.04	487.5	4.02	50.8	4.999	0.32	0.53	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 23.0
T22 T22	134	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57300836 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 386.9 · logP 4.27 · TPSA 66.5	33.2	0.28	4.6230	-1.2211	9	14.47	386.9	4.27	66.5	2.119	0.43	0.45	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T22 T22	135	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK174 95% of hydrophobic surface is solvent-exposed (20/21 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; 16 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 452.0 · logP 5.01 · TPSA 64.8	21.4	0.22	4.9962	-1.0466	20	15.08	452.0	5.01	64.8	4.194	0.36	0.55	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 3 protein clashes
T22 T22	136	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK178 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 25.8, geometry warning, and strain ΔE = 25.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 383.5 · logP 1.19 · TPSA 96.2	44.0	0.53	2.3627	-1.1807	12	25.83	383.5	1.19	96.2	2.535	0.70	0.67	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 25.8
T22 T22	137	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16382399 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; 2 protein clashes; high strain Δ 31.2, geometry warning, and strain ΔE = 31.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 431.5 · logP 1.94 · TPSA 98.1	42.9	0.42	3.3462	-1.0915	8	31.16	431.5	1.94	98.1	3.026	0.66	0.69	0.43	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 31.2
T22 T22	138	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_101 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 26.0, geometry warning, and strain ΔE = 26.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 389.5 · logP 2.27 · TPSA 89.7	41.1	0.38	4.0318	-1.2085	9	25.96	389.5	2.27	89.7	3.687	0.58	0.84	0.67	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 26.0
T22 T22	139	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49597668 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; 2 protein clashes; moderate strain Δ 23.6, geometry warning, and strain ΔE = 23.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 414.9 · logP 3.87 · TPSA 104.0	41.7	0.36	3.7226	-1.1064	7	23.57	414.9	3.87	104.0	2.415	0.55	0.75	0.36	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 23.6
T22 T22	140	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29466897 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 3 protein clashes; high strain Δ 42.8, geometry warning, and strain ΔE = 42.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 349.4 · logP 2.43 · TPSA 98.5	40.3	0.38	4.3128	-1.1992	8	42.84	349.4	2.43	98.5	2.295	0.58	0.59	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes; high strain Δ 42.8
T22 T22	141	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3457 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 4 clashes; 3 protein clashes, geometry warning, and strain ΔE = 19.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.4 · logP -1.28 · TPSA 124.6	40.7	0.48	3.5993	-1.5090	13	19.25	341.4	-1.28	124.6	3.078	0.63	0.69	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes
T22 T22	142	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_167 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 5 clashes; 4 protein clashes; high strain Δ 45.7, geometry warning, and strain ΔE = 45.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 342.4 · logP 1.13 · TPSA 129.6	43.3	0.42	4.0549	-1.4931	8	45.66	342.4	1.13	129.6	2.479	0.70	0.82	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein clashes; high strain Δ 45.7
T22 T22	143	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC490 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 394.5 · logP 3.58 · TPSA 92.4	39.6	0.51	2.4596	-1.1771	14	17.13	394.5	3.58	92.4	3.774	0.58	0.73	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T22 T22	144	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z87656593 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 7 clashes; 4 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 421.5 · logP 2.13 · TPSA 109.6	39.4	0.40	4.0948	-1.3078	13	17.80	421.5	2.13	109.6	2.563	0.58	0.77	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein clashes
T22 T22	145	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_185 85% of hydrophobic surface is solvent-exposed (11/13 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; 8 clashes; 1 protein clash; high strain Δ 44.6, geometry warning, and strain ΔE = 44.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 323.3 · logP 0.80 · TPSA 120.6	37.2	0.46	3.1645	-1.3803	11	44.59	323.3	0.80	120.6	3.454	0.70	0.49	0.54	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 44.6
T22 T22	146	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0547 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 27.0, geometry warning, and strain ΔE = 27.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 0.40 · TPSA 153.1	41.5	0.46	3.3593	-1.4021	7	26.99	322.4	0.40	153.1	2.242	0.60	0.45	0.64	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 27.0
T22 T22	147	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_93 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 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 416.5 · logP 3.72 · TPSA 93.2	36.6	0.37	3.8890	-1.0943	14	20.74	416.5	3.72	93.2	2.266	0.55	0.65	0.61	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 20.7
T22 T22	148	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56821783 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 25.0, geometry warning, and strain ΔE = 25.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 332.4 · logP 0.14 · TPSA 77.4	39.7	0.55	3.2525	-1.5903	15	25.00	332.4	0.14	77.4	2.938	0.70	0.50	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 25.0
T22 T22	149	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z26825047 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; moderate strain Δ 22.2, geometry warning, and strain ΔE = 22.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 463.0 · logP 3.75 · TPSA 92.3	37.0	0.43	2.8588	-1.0766	11	22.21	463.0	3.75	92.3	2.330	0.44	0.64	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 22.2
T22 T22	150	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC313 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 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 455.6 · logP 3.78 · TPSA 118.4	36.7	0.31	4.4153	-1.0970	8	24.08	455.6	3.78	118.4	2.132	0.44	0.63	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 24.1
T22 T22	151	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31474376 reasonable synthesis profile 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 26.5, geometry warning, and strain ΔE = 26.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 380.5 · logP 3.76 · TPSA 66.5	40.4	0.50	2.6444	-1.1646	14	26.51	380.5	3.76	66.5	1.711	0.62	0.59	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 26.5
T22 T22	152	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z89541367 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 361.4 · logP 3.22 · TPSA 74.8	34.8	0.41	3.2745	-1.1112	14	19.57	361.4	3.22	74.8	2.697	0.62	0.38	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T22 T22	153	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56782307 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 2 protein clashes; high strain Δ 43.9, geometry warning, and strain ΔE = 43.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 1.48 · TPSA 109.4	36.4	0.34	3.8564	-1.0373	9	43.92	410.5	1.48	109.4	2.915	0.70	0.45	0.79	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 43.9
T22 T22	154	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49576055 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 4 protein clashes; high strain Δ 58.8, geometry warning, and strain ΔE = 58.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 365.3 · logP 1.31 · TPSA 143.3	40.2	0.39	4.4347	-1.4337	7	58.79	365.3	1.31	143.3	2.709	0.63	0.78	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 4 protein clashes; high strain Δ 58.8
T22 T22	155	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_11 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 389.4 · logP 3.12 · TPSA 90.4	35.5	0.37	3.4191	-1.0440	15	13.95	389.4	3.12	90.4	2.839	0.58	0.64	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T22 T22	156	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_37 48% of hydrophobic surface appears solvent-exposed (11/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 27.0, geometry warning, and strain ΔE = 27.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 380.9 · logP 3.65 · TPSA 33.9	37.6	0.42	3.0648	-1.1194	11	26.98	380.9	3.65	33.9	3.546	0.62	0.57	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 27.0
T22 T22	157	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_404 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 24.3, geometry warning, and strain ΔE = 24.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 311.3 · logP 1.17 · TPSA 79.5	33.8	0.49	2.9967	-1.3240	17	24.32	311.3	1.17	79.5	2.905	0.67	0.48	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 24.3
T22 T22	158	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45692840 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 22.9, geometry warning, and strain ΔE = 22.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.5 · logP 3.54 · TPSA 49.4	36.8	0.49	3.1179	-1.4445	15	22.87	322.5	3.54	49.4	1.969	0.65	0.38	0.94	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 22.9
T22 T22	159	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857952 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 10 clashes; 4 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 348.4 · logP 1.24 · TPSA 98.5	39.6	0.38	4.2806	-1.4806	10	24.68	348.4	1.24	98.5	1.743	0.70	0.53	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein clashes; moderate strain Δ 24.7
T22 T22	160	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_34 73% of hydrophobic surface is solvent-exposed (8/11 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; 4 clashes; 4 protein clashes; high strain Δ 38.6, geometry warning, and strain ΔE = 38.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 313.3 · logP 0.51 · TPSA 136.4	39.0	0.43	4.3231	-1.6537	8	38.64	313.3	0.51	136.4	3.635	0.66	0.52	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 4 protein clashes; high strain Δ 38.6
T22 T22	161	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC325 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 5 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.4 · logP 0.65 · TPSA 86.0	39.8	0.28	5.3882	-1.5669	10	17.02	321.4	0.65	86.0	2.740	0.70	0.77	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 5 protein clashes
T22 T22	162	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_75 64% of hydrophobic surface is solvent-exposed (14/22 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; 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 369.5 · logP 2.86 · TPSA 86.9	36.7	0.44	2.8078	-1.1043	14	15.71	369.5	2.86	86.9	3.481	0.58	0.61	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T22 T22	163	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29007297 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; 2 protein clashes; moderate strain Δ 28.0, geometry warning, and strain ΔE = 28.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 441.9 · logP 1.57 · TPSA 104.8	36.8	0.32	4.4388	-1.1188	11	27.99	441.9	1.57	104.8	2.131	0.63	0.70	0.70	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 28.0
T22 T22	164	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1541815088 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 25.6, geometry warning, and strain ΔE = 25.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 307.4 · logP 2.82 · TPSA 75.6	38.6	0.47	3.1300	-1.4577	9	25.62	307.4	2.82	75.6	1.981	0.62	0.30	0.91	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 25.6
T22 T22	165	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK194 45% of hydrophobic surface appears solvent-exposed (9/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 17 clashes; 3 protein clashes; moderate strain Δ 25.0, geometry warning, and strain ΔE = 25.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.0 · logP 4.48 · TPSA 63.2	31.4	0.27	4.5946	-1.1130	9	25.03	428.0	4.48	63.2	3.846	0.43	0.50	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 17 clashes; 3 protein clashes; moderate strain Δ 25.0
T22 T22	166	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1030 90% of hydrophobic surface is solvent-exposed (9/10 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; 5 clashes; 4 protein clashes; moderate strain Δ 25.7, geometry warning, and strain ΔE = 25.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.2 · logP -2.77 · TPSA 144.2	33.4	0.28	5.8878	-1.7587	9	25.72	270.2	-2.77	144.2	4.022	0.60	0.46	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 4 protein clashes; moderate strain Δ 25.7
T22 T22	167	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OSA_Lib_198 57% of hydrophobic surface appears solvent-exposed (16/28 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; 16 clashes; 1 protein clash; high strain Δ 31.9, geometry warning, and strain ΔE = 31.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 434.6 · logP 1.84 · TPSA 35.2	28.7	0.30	3.6898	-0.9583	16	31.86	434.6	1.84	35.2	5.661	0.73	0.55	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 16 clashes; 1 protein clash; high strain Δ 31.9
T22 T22	168	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56821211 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 3 protein clashes; high strain Δ 35.9, geometry warning, and strain ΔE = 35.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 356.4 · logP 2.23 · TPSA 99.7	41.5	0.41	3.7830	-1.3351	9	35.93	356.4	2.23	99.7	2.268	0.58	0.82	0.28	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; high strain Δ 35.9
T22 T22	169	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK212 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 28.4, geometry warning, and strain ΔE = 28.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	39.9	0.41	2.7554	-1.0057	11	28.42	409.5	3.80	100.6	3.610	0.66	0.80	0.57	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 28.4
T22 T22	170	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57100312 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; moderate strain Δ 27.8, geometry warning, and strain ΔE = 27.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 320.4 · logP 2.52 · TPSA 90.4	40.4	0.52	2.7109	-1.3401	12	27.79	320.4	2.52	90.4	2.508	0.58	0.60	0.51	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 27.8
T22 T22	171	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1521553597 39% of hydrophobic surface appears solvent-exposed (9/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability. Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 26.9, geometry warning, and strain ΔE = 26.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 426.5 · logP 3.08 · TPSA 84.4	37.9	0.37	3.8126	-1.1061	9	26.89	426.5	3.08	84.4	3.318	0.55	0.63	0.69	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 26.9
T22 T22	172	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z104500108 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 25.1, geometry warning, and strain ΔE = 25.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.4 · logP 3.85 · TPSA 96.2	40.3	0.44	2.7887	-1.1557	14	25.07	368.4	3.85	96.2	2.613	0.70	0.79	0.39	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 25.1
T22 T22	173	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z33598736 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; high strain Δ 35.1, geometry warning, and strain ΔE = 35.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 386.5 · logP 3.47 · TPSA 75.3	40.1	0.40	3.7799	-1.1926	9	35.13	386.5	3.47	75.3	1.928	0.58	0.63	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; high strain Δ 35.1
T22 T22	174	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_26 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 25.9, geometry warning, and strain ΔE = 25.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 403.5 · logP 3.62 · TPSA 69.5	37.2	0.35	3.9391	-1.2573	11	25.90	403.5	3.62	69.5	3.452	0.62	0.75	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 25.9
T22 T22	175	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49558975 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 25.8, geometry warning, and strain ΔE = 25.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.4 · logP 2.25 · TPSA 120.0	39.4	0.40	3.9477	-1.3511	10	25.84	354.4	2.25	120.0	2.513	0.55	0.73	0.33	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 25.8
T22 T22	176	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TB2021_21 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 9 clashes; 2 protein clashes; high strain Δ 48.8, geometry warning, and strain ΔE = 48.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 406.5 · logP 1.95 · TPSA 143.7	37.8	0.41	3.6485	-1.2829	7	48.85	406.5	1.95	143.7	3.219	0.56	0.64	0.41	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; high strain Δ 48.8
T22 T22	177	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z17094078 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; high strain Δ 30.5, geometry warning, and strain ΔE = 30.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 401.4 · logP 2.23 · TPSA 131.3	37.6	0.28	4.1366	-1.1343	8	30.51	401.4	2.23	131.3	2.158	0.52	0.84	0.56	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 30.5
T22 T22	178	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_128 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 26.2, geometry warning, and strain ΔE = 26.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 464.6 · logP 3.16 · TPSA 110.1	36.4	0.39	3.0387	-0.9311	12	26.23	464.6	3.16	110.1	2.421	0.44	0.74	0.43	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 26.2
T22 T22	179	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_42 71% of hydrophobic surface is solvent-exposed (15/21 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; 9 clashes; 2 protein clashes; 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 447.6 · logP 1.71 · TPSA 66.7	36.3	0.49	2.9871	-1.1890	15	49.07	447.6	1.71	66.7	3.764	0.70	0.64	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; high strain Δ 49.1
T22 T22	180	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_107 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; 3 protein clashes; moderate strain Δ 29.6, geometry warning, and strain ΔE = 29.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 487.4 · logP 2.06 · TPSA 130.3	34.9	0.27	4.5378	-1.0496	12	29.58	487.4	2.06	130.3	2.636	0.52	0.81	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 29.6
T22 T22	181	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z334929348 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 4 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 347.2 · logP 2.96 · TPSA 92.4	36.9	0.41	4.5122	-1.6923	12	29.09	347.2	2.96	92.4	2.063	0.62	0.52	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein clashes; moderate strain Δ 29.1
T22 T22	182	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0779 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 2 protein clashes; high strain Δ 75.4, geometry warning, and strain ΔE = 75.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 341.3 · logP -0.32 · TPSA 130.5	34.4	0.44	3.5134	-1.3437	12	75.44	341.3	-0.32	130.5	2.767	0.70	0.54	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes; high strain Δ 75.4
T22 T22	183	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z166606608 79% of hydrophobic surface is solvent-exposed (15/19 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment. Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.8, geometry warning, and strain ΔE = 25.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.3 · logP 2.14 · TPSA 84.6	33.9	0.48	2.6661	-1.1670	15	25.75	352.3	2.14	84.6	3.259	0.58	0.39	0.73	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 25.8
T22 T22	184	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z71577027 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 27.1, geometry warning, and strain ΔE = 27.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 369.4 · logP 2.84 · TPSA 108.4	37.1	0.34	4.1102	-1.1569	13	27.05	369.4	2.84	108.4	1.882	0.58	0.68	0.64	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 27.1
T22 T22	185	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_29 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 26.5, geometry warning, and strain ΔE = 26.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 437.6 · logP 4.30 · TPSA 110.9	35.6	0.33	4.1320	-1.2022	8	26.47	437.6	4.30	110.9	2.434	0.36	0.76	0.48	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 26.5
T22 T22	186	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0833 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 2 protein clashes; 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 340.3 · logP -0.47 · TPSA 161.2	38.6	0.46	3.6267	-1.3962	11	40.61	340.3	-0.47	161.2	2.370	0.60	0.56	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes; high strain Δ 40.6
T22 T22	187	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0433 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 15 clashes; 3 protein clashes; high strain Δ 39.8, geometry warning, and strain ΔE = 39.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 412.5 · logP 3.06 · TPSA 113.5	37.7	0.26	5.1245	-1.1903	7	39.82	412.5	3.06	113.5	2.582	0.55	0.79	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 15 clashes; 3 protein clashes; high strain Δ 39.8
T22 T22	188	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z68563450 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; 2 protein clashes; high strain Δ 45.9, geometry warning, and strain ΔE = 45.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 428.6 · logP 0.89 · TPSA 75.5	33.4	0.23	4.2287	-0.9814	8	45.90	428.6	0.89	75.5	3.499	0.66	0.64	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; high strain Δ 45.9
T22 T22	189	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30004986 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 14 clashes; 3 protein clashes; high strain Δ 31.2, geometry warning, and strain ΔE = 31.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 462.3 · logP 3.91 · TPSA 97.4	34.2	0.28	4.7900	-1.2452	8	31.18	462.3	3.91	97.4	2.024	0.44	0.61	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein clashes; high strain Δ 31.2
T22 T22	190	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z79567126 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 13 clashes; 3 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 459.6 · logP 2.49 · TPSA 118.3	33.9	0.21	4.8260	-0.9761	10	27.95	459.6	2.49	118.3	2.376	0.55	0.63	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 27.9
T22 T22	191	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK169 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 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 412.5 · logP 1.25 · TPSA 112.2	39.3	0.33	4.2135	-1.2068	11	27.94	412.5	1.25	112.2	2.800	0.66	0.79	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 27.9
T22 T22	192	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30621155 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; 4 protein clashes; high strain Δ 34.4, geometry warning, and strain ΔE = 34.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 380.4 · logP 1.43 · TPSA 99.5	36.2	0.24	4.9409	-1.2103	11	34.41	380.4	1.43	99.5	2.295	0.70	0.73	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein clashes; high strain Δ 34.4
T22 T22	193	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1501480428 61% of hydrophobic surface is solvent-exposed (14/23 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; 13 clashes; 2 protein clashes; moderate strain Δ 22.5, geometry warning, and strain ΔE = 22.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 411.5 · logP 2.17 · TPSA 65.4	34.2	0.34	3.8164	-1.0416	14	22.48	411.5	2.17	65.4	3.720	0.62	0.62	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 22.5
T22 T22	194	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56835260 reasonable synthesis profile Details Why selected: Some docking support and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 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 359.5 · logP 3.97 · TPSA 55.4	30.1	0.43	3.3974	-1.3177	19	27.43	359.5	3.97	55.4	2.845	0.65	0.38	0.88	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 27.4
T22 T22	195	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0977 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein clashes; high strain Δ 35.3, geometry warning, and strain ΔE = 35.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.4 · logP 1.66 · TPSA 117.9	35.2	0.33	4.5692	-1.4003	12	35.33	340.4	1.66	117.9	2.431	0.70	0.48	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; high strain Δ 35.3
T22 T22	196	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z24541677 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 3 clashes; 2 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 385.4 · logP 2.35 · TPSA 102.1	39.4	0.48	2.9115	-1.1910	12	36.01	385.4	2.35	102.1	2.197	0.58	0.61	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; high strain Δ 36.0
T22 T22	197	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18704485 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 27.0, geometry warning, and strain ΔE = 27.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 379.4 · logP 3.88 · TPSA 88.6	40.5	0.49	2.0237	-1.0753	12	27.03	379.4	3.88	88.6	2.389	0.58	0.73	0.37	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 27.0
T22 T22	198	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49724748 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; 4 protein clashes; high strain Δ 32.9, geometry warning, and strain ΔE = 32.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 425.3 · logP 3.43 · TPSA 102.1	39.4	0.34	4.7740	-1.4217	9	32.87	425.3	3.43	102.1	2.662	0.58	0.77	0.25	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 4 protein clashes; high strain Δ 32.9
T22 T22	199	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2417557127 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes; 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 422.9 · logP 4.27 · TPSA 92.5	34.5	0.37	3.4594	-1.0568	11	26.26	422.9	4.27	92.5	2.493	0.36	0.72	0.44	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 26.3
T22 T22	200	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30488659 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash; high strain Δ 30.4, geometry warning, and strain ΔE = 30.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 441.0 · logP 3.55 · TPSA 75.7	37.5	0.36	3.4798	-1.0821	11	30.43	441.0	3.55	75.7	2.294	0.58	0.70	0.79	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 30.4

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.