Ligand prioritization

Experiment

Target

Include excluded

200 shortlisted rows 1 targets

L. infantum R5P · T10

L. infantum

Protein: Ribose-5-phosphate isomerase B

Targets

each capped at 50 ligands

Best-pose candidates

582

one best pose per ligand per target

Synth metric

SA score

direct SA metric

Absolute burial proxy

n_exposed

absolute exposed hydrophobic atoms, not fraction

Pareto front 1

non-dominated ligands across all selected targets

Burial source

FreeSASA 200

Proxy 0 · Missing 0

Metrics coverage

Done 200

Pending 0 · Failed 0 · Missing 0

Diversity shortlist

Novelty 0.45

High novelty 200 · Close analogs 0

New vs legacy top 50

Added 3 · Dropped 3

Stayed 197 of 200 legacy picks

T10

Native Front 1: 12

200 / 582 shortlisted

Best: Z2939836159 · score 72.5

Pareto layers observed: 14

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

Diversity: novelty 0.45 · close analogs 0

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

Added: ulfkktlib_626, Z25217831, OHD_Leishmania_143 · Dropped: KB_Leish_55, MK219, OSA_Lib_77

Table view

Switch between a compact decision view, medicinal chemistry properties, and the full docking inspection layout.

Target	Rank	Pareto	Assessment	Ligand	Compromise	Docking	Final rank	Inter norm	n_exposed	Strain dE	MW	cLogP	TPSA	SA score	Safety	Native sim	QED	SASA	Flags
T10 T10	1	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2939836159 strong docking, well-buried hydrophobics, native-like contacts Details Why selected: Strong docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: 2 protein clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 171.2 · logP -1.46 · TPSA 117.8	72.5	0.89	1.3869	-2.3660	3	11.79	171.2	-1.46	117.8	3.400	0.73	0.86	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	2 protein clashes
T10 T10	2	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56347099 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 2 clashes; 1 protein clash and strain ΔE = 18.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 288.4 · logP 2.87 · TPSA 68.1	64.9	0.61	2.0181	-1.4077	2	18.65	288.4	2.87	68.1	2.775	0.76	0.79	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 2 clashes; 1 protein clash
T10 T10	3	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1198149433 strong docking, well-buried hydrophobics, native-like contacts Details Why selected: Strong docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 176.2 · logP 1.37 · TPSA 62.0	64.8	0.80	1.0488	-1.9466	0	7.52	176.2	1.37	62.0	2.167	0.76	0.83	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash
T10 T10	4	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1612297151 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 206.7 · logP 0.96 · TPSA 72.2	62.6	0.71	2.2728	-1.9934	0	14.13	206.7	0.96	72.2	1.763	0.76	0.73	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes
T10 T10	5	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56802793 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; 3 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 294.4 · logP 3.38 · TPSA 46.5	61.6	0.74	0.9142	-1.4195	1	14.47	294.4	3.38	46.5	2.495	0.73	0.80	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash
T10 T10	6	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z594284196 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 1 clash; 2 protein clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 244.2 · logP -3.01 · TPSA 143.7	58.5	0.54	2.6562	-1.4175	1	16.24	244.2	-3.01	143.7	3.869	0.60	0.70	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 2 protein clashes
T10 T10	7	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49539320 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; 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 242.3 · logP 2.25 · TPSA 70.4	55.5	0.67	1.6272	-1.4147	7	9.15	242.3	2.25	70.4	2.227	0.76	0.71	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash
T10 T10	8	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z21485324 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 294.3 · logP 3.30 · TPSA 75.6	53.9	0.36	4.4806	-1.2851	0	4.73	294.3	3.30	75.6	2.240	0.70	0.88	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T10 T10	9	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z14006601 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 316.4 · logP 4.18 · TPSA 48.2	54.3	0.47	3.0024	-1.0938	1	9.66	316.4	4.18	48.2	1.923	0.73	0.69	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T10 T10	10	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56845221 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; 3 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 308.5 · logP 3.86 · TPSA 46.5	57.1	0.71	1.2062	-1.3595	2	15.02	308.5	3.86	46.5	2.450	0.62	0.69	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash
T10 T10	11	1 Front 1 (non-dominated)	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18451981 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: 4 protein clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 364.5 · logP 3.62 · TPSA 73.8	47.9	0.36	3.9074	-1.0429	13	11.13	364.5	3.62	73.8	2.527	0.62	0.77	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	4 protein clashes
T10 T10	12	1 Front 1 (non-dominated)	Binding Medium Geometry Suspicious Data Complete Action Inspect	6FXW well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: Native reference ligand. Action: Inspect the pose manually, especially around clashes, hydrogen bonds, and pocket fit. MW 258.1 · logP -2.39 · TPSA 164.1	40.4	0.00	-	-	4	-	258.1	-2.39	164.1	4.789	0.32	1.00	0.29	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Native reference ligand
T10 T10	13	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57201291 strong docking, well-buried hydrophobics, native-like contacts Details Why selected: Strong docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 1 clash; 2 protein clashes. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 176.1 · logP -1.41 · TPSA 107.2	68.2	0.86	0.9616	-2.1098	5	14.98	176.1	-1.41	107.2	3.678	0.70	0.84	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 2 protein clashes
T10 T10	14	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1295 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 1 clash; 1 protein clash. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 241.3 · logP 1.19 · TPSA 76.4	64.8	0.72	0.8122	-1.4231	7	11.51	241.3	1.19	76.4	2.575	0.73	0.86	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 1 clash; 1 protein clash
T10 T10	15	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0523 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; 3 clashes; 2 protein clashes, geometry warning, and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 201.2 · logP 0.03 · TPSA 97.5	61.4	0.69	2.2303	-1.8646	0	19.56	201.2	0.03	97.5	1.531	0.73	0.78	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes
T10 T10	16	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1069312128 strong docking, well-buried hydrophobics, native-like contacts Details Why selected: Strong docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash, geometry warning, and strain ΔE = 19.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 190.2 · logP 1.03 · TPSA 62.0	61.1	0.76	1.3272	-1.8156	1	19.17	190.2	1.03	62.0	2.479	0.76	0.79	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T10 T10	17	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z223042524 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; 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 212.2 · logP 0.62 · TPSA 86.2	59.0	0.61	2.8254	-1.7981	0	14.72	212.2	0.62	86.2	2.368	0.73	0.80	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes
T10 T10	18	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2939811157 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 24.6, geometry warning, and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 213.6 · logP 1.80 · TPSA 69.9	57.0	0.54	3.4329	-1.6999	1	24.59	213.6	1.80	69.9	2.249	0.76	0.82	0.46	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 24.6
T10 T10	19	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC2_29 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.3 · logP 2.72 · TPSA 63.8	55.8	0.64	1.8754	-1.3810	0	15.86	254.3	2.72	63.8	1.866	0.67	0.68	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 1 protein clash
T10 T10	20	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1037335854 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.1 · logP 2.43 · TPSA 59.3	55.7	0.62	2.3140	-1.5637	1	17.10	281.1	2.43	59.3	3.685	0.76	0.68	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T10 T10	21	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2271 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 22.2, geometry warning, and strain ΔE = 22.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 224.2 · logP 1.79 · TPSA 74.6	54.8	0.48	4.0174	-1.7210	0	22.22	224.2	1.79	74.6	1.890	0.76	0.72	0.72	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 22.2
T10 T10	22	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45956756 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes 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	55.4	0.60	2.1885	-1.3239	2	6.88	263.3	3.82	53.4	2.238	0.73	0.56	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T10 T10	23	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19703650 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 4 clashes; 11 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 275.3 · logP 1.46 · TPSA 88.8	52.2	0.73	0.9517	-1.3898	10	16.87	275.3	1.46	88.8	1.864	0.73	0.63	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 11 protein contact clashes
T10 T10	24	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49718975 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 264.7 · logP 1.99 · TPSA 90.6	53.0	0.43	4.2529	-1.5084	1	11.93	264.7	1.99	90.6	2.445	0.73	0.76	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T10 T10	25	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1147226530 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; 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 258.2 · logP 2.45 · TPSA 76.2	52.6	0.47	3.4116	-1.3511	1	13.23	258.2	2.45	76.2	2.096	0.62	0.78	0.89	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes
T10 T10	26	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_227 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 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 272.3 · logP 3.44 · TPSA 46.5	50.4	0.35	4.2204	-1.2245	3	12.07	272.3	3.44	46.5	1.920	0.76	0.77	0.68	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T10 T10	27	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z115639094 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 363.2 · logP 3.80 · TPSA 59.1	50.3	0.45	3.1605	-1.1276	0	14.47	363.2	3.80	59.1	1.860	0.62	0.58	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T10 T10	28	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18921862 clean safety profile, 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 295.3 · logP 2.69 · TPSA 68.5	49.0	0.53	2.4268	-1.1911	9	9.25	295.3	2.69	68.5	2.026	0.76	0.63	0.81	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 1 protein clash
T10 T10	29	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z53035387 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.4 · logP 2.13 · TPSA 74.7	48.6	0.28	4.7283	-1.0971	0	16.05	317.4	2.13	74.7	1.823	0.65	0.78	0.94	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T10 T10	30	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_2 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.3 · logP 2.85 · TPSA 87.6	45.7	0.49	2.8884	-1.0183	9	7.74	321.3	2.85	87.6	2.588	0.58	0.64	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T10 T10	31	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z276351322 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 238.2 · logP 3.11 · TPSA 59.2	47.4	0.41	3.9606	-1.3466	6	5.21	238.2	3.11	59.2	1.794	0.73	0.53	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T10 T10	32	2 Front 2	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK29 native-like contacts, clean safety profile, 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 342.4 · logP 4.31 · TPSA 69.9	41.1	0.43	3.3614	-1.0661	15	9.76	342.4	4.31	69.9	2.737	0.76	0.66	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T10 T10	33	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2588062695 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: 3 protein clashes; moderate strain Δ 22.2 and strain ΔE = 22.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 198.2 · logP -0.34 · TPSA 107.2	61.5	0.55	3.1503	-1.7557	3	22.23	198.2	-0.34	107.2	3.017	0.73	0.88	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	3 protein clashes; moderate strain Δ 22.2
T10 T10	34	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49907343 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 7 protein contact clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.4 · logP 3.49 · TPSA 46.0	58.2	0.67	0.9683	-1.2594	1	14.84	280.4	3.49	46.0	2.528	0.73	0.78	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T10 T10	35	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK144 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. 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 191.2 · logP 1.54 · TPSA 66.5	57.0	0.57	2.8010	-1.7374	1	9.78	191.2	1.54	66.5	2.097	0.76	0.77	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes
T10 T10	36	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z995094004 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 4 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 202.6 · logP 1.07 · TPSA 49.7	56.7	0.60	2.8159	-1.9085	2	15.64	202.6	1.07	49.7	2.102	0.76	0.82	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 4 protein clashes
T10 T10	37	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0139 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; moderate strain Δ 25.5, geometry warning, and strain ΔE = 25.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 225.2 · logP -0.48 · TPSA 97.0	55.0	0.65	2.0421	-1.5833	1	25.51	225.2	-0.48	97.0	4.125	0.73	0.68	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes; moderate strain Δ 25.5
T10 T10	38	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0249 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 27.3, geometry warning, and strain ΔE = 27.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 247.7 · logP 0.61 · TPSA 98.5	56.6	0.69	1.7483	-1.5920	1	27.32	247.7	0.61	98.5	2.271	0.73	0.59	0.59	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 27.3
T10 T10	39	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z372953774 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; 3 clashes; 3 protein clashes; moderate strain Δ 23.7, geometry warning, and strain ΔE = 23.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 215.2 · logP 1.56 · TPSA 79.6	56.1	0.58	2.9786	-1.6518	0	23.67	215.2	1.56	79.6	2.602	0.70	0.77	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 23.7
T10 T10	40	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28179969 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 3 clashes; 10 protein contact clashes, geometry warning, and strain ΔE = 19.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.5 · logP 3.59 · TPSA 79.6	55.5	0.75	0.9688	-1.1237	6	19.43	352.5	3.59	79.6	2.688	0.58	0.72	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 10 protein contact clashes
T10 T10	41	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC345 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; 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 222.2 · logP -0.19 · TPSA 107.0	55.0	0.55	3.5204	-1.7721	2	12.89	222.2	-0.19	107.0	3.167	0.73	0.80	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes
T10 T10	42	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49547294 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; 2 protein clashes; moderate strain Δ 24.6, geometry warning, and strain ΔE = 24.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 257.2 · logP 1.26 · TPSA 94.8	54.7	0.69	2.3565	-1.6572	7	24.57	257.2	1.26	94.8	2.196	0.73	0.75	0.57	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 24.6
T10 T10	43	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19456127 well-buried hydrophobics, native-like contacts, clean safety profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 278.3 · logP 2.15 · TPSA 74.5	54.4	0.58	2.0710	-1.3222	3	16.51	278.3	2.15	74.5	2.309	0.76	0.69	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T10 T10	44	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3082 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 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 273.2 · logP 0.90 · TPSA 128.4	50.4	0.45	3.4075	-1.2208	0	20.61	273.2	0.90	128.4	2.292	0.70	0.55	0.77	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 20.6
T10 T10	45	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC270 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 281.3 · logP 2.60 · TPSA 71.2	50.3	0.33	4.5654	-1.3446	1	11.47	281.3	2.60	71.2	2.084	0.73	0.80	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T10 T10	46	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56821783 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 331.4 · logP 2.06 · TPSA 75.8	51.0	0.59	2.0462	-1.2153	4	15.75	331.4	2.06	75.8	2.217	0.58	0.67	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T10 T10	47	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z966775152 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 254.2 · logP 2.41 · TPSA 86.5	51.4	0.46	3.1835	-1.2703	0	17.62	254.2	2.41	86.5	2.109	0.70	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
T10 T10	48	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_273 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.7 · logP 3.24 · TPSA 63.8	53.7	0.57	2.6401	-1.4010	0	15.62	270.7	3.24	63.8	1.925	0.67	0.68	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T10 T10	49	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_272 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 270.7 · logP 3.24 · TPSA 63.8	54.1	0.58	2.5869	-1.4236	0	15.76	270.7	3.24	63.8	1.860	0.67	0.68	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T10 T10	50	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC272 native-like contacts, clean safety profile, 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 254.3 · logP 2.46 · TPSA 61.7	48.6	0.45	3.3518	-1.3142	9	9.63	254.3	2.46	61.7	1.781	0.76	0.78	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T10 T10	51	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25403962 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 324.4 · logP 4.45 · TPSA 61.6	46.7	0.36	4.2743	-1.0951	7	9.98	324.4	4.45	61.6	2.028	0.62	0.83	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T10 T10	52	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49539235 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 321.2 · logP 3.01 · TPSA 70.4	49.9	0.58	2.2748	-1.2729	7	13.91	321.2	3.01	70.4	2.368	0.65	0.64	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash
T10 T10	53	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0153 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; 3 protein clashes; moderate strain Δ 23.9, geometry warning, and strain ΔE = 23.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 225.2 · logP -0.65 · TPSA 97.0	49.0	0.38	4.7650	-1.6471	0	23.86	225.2	-0.65	97.0	4.247	0.73	0.78	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; moderate strain Δ 23.9
T10 T10	54	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56832158 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 305.4 · logP 4.52 · TPSA 58.0	44.9	0.41	3.3679	-1.0332	7	7.89	305.4	4.52	58.0	2.136	0.62	0.64	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T10 T10	55	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC324 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 304.4 · logP 1.97 · TPSA 72.2	45.9	0.41	3.6149	-1.2194	10	8.78	304.4	1.97	72.2	1.702	0.73	0.73	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T10 T10	56	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56779935 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 293.3 · logP 1.69 · TPSA 106.1	43.0	0.20	5.7013	-1.1377	9	7.02	293.3	1.69	106.1	2.233	0.73	0.90	0.40	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T10 T10	57	3 Front 3	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC271 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 297.3 · logP 2.30 · TPSA 91.4	48.5	0.47	3.0380	-1.1326	8	7.82	297.3	2.30	91.4	2.229	0.70	0.74	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T10 T10	58	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z88883356 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 320.3 · logP 2.51 · TPSA 75.3	55.1	0.51	2.5726	-1.1230	0	18.00	320.3	2.51	75.3	2.005	0.62	0.89	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T10 T10	59	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC287 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; 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 234.3 · logP 0.39 · TPSA 97.2	55.7	0.56	3.5104	-1.8538	2	15.23	234.3	0.39	97.2	2.497	0.73	0.88	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 3 protein clashes
T10 T10	60	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56781613 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.7 · logP 1.50 · TPSA 97.0	52.8	0.50	2.7894	-1.2482	3	14.27	280.7	1.50	97.0	2.285	0.73	0.73	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes
T10 T10	61	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0248 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 2 protein clashes; 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 278.1 · logP 0.41 · TPSA 98.5	55.4	0.64	2.4319	-1.7295	1	26.98	278.1	0.41	98.5	2.177	0.73	0.59	0.60	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 27.0
T10 T10	62	4 Front 4	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; 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 308.4 · logP 2.59 · TPSA 61.3	50.8	0.53	2.3873	-1.2368	5	15.78	308.4	2.59	61.3	2.251	0.76	0.63	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T10 T10	63	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30199023 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; moderate strain Δ 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 325.3 · logP 2.84 · TPSA 77.1	49.2	0.63	2.1513	-1.1053	9	21.38	325.3	2.84	77.1	2.035	0.58	0.63	0.63	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 21.4
T10 T10	64	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29467616 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; 16 protein contact 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 388.5 · logP 3.09 · TPSA 95.8	48.6	0.54	2.4160	-1.0105	7	24.35	388.5	3.09	95.8	2.524	0.58	0.82	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 16 protein contact clashes; moderate strain Δ 24.3
T10 T10	65	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK49 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 20.3, geometry warning, and strain ΔE = 20.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 336.5 · logP 4.61 · TPSA 48.2	49.1	0.56	2.0304	-1.1381	7	20.27	336.5	4.61	48.2	2.958	0.73	0.68	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 20.3
T10 T10	66	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z165420976 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 270.3 · logP 1.46 · TPSA 95.4	47.3	0.46	3.4288	-1.2771	8	13.21	270.3	1.46	95.4	1.632	0.73	0.62	0.86	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T10 T10	67	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57009636 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 315.3 · logP 1.60 · TPSA 88.0	47.6	0.46	3.4257	-1.2560	10	10.32	315.3	1.60	88.0	2.587	0.73	0.85	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T10 T10	68	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25107081 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 4 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.3 · logP 2.64 · TPSA 76.2	46.1	0.26	5.4066	-1.3620	3	11.71	292.3	2.64	76.2	2.548	0.70	0.79	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein clashes
T10 T10	69	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49615771 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 29.0, geometry warning, and strain ΔE = 29.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 256.3 · logP 1.86 · TPSA 81.9	49.9	0.55	3.8163	-1.6655	8	29.02	256.3	1.86	81.9	1.892	0.73	0.74	0.58	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 29.0
T10 T10	70	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1515385080 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes; high strain Δ 38.8, geometry warning, and strain ΔE = 38.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.3 · logP 0.30 · TPSA 119.7	45.0	0.33	4.5166	-1.1738	0	38.78	310.3	0.30	119.7	2.909	0.67	0.83	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 3 protein clashes; high strain Δ 38.8
T10 T10	71	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19081445 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; 1 protein clash; moderate strain Δ 22.0, geometry warning, and strain ΔE = 22.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 1.78 · TPSA 104.3	45.5	0.54	2.0757	-0.9458	11	21.98	409.5	1.78	104.3	2.417	0.66	0.71	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 22.0
T10 T10	72	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49615969 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; 7 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP 3.28 · TPSA 61.7	49.1	0.56	1.9976	-1.2287	11	18.21	282.3	3.28	61.7	1.832	0.76	0.81	0.67	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T10 T10	73	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_50 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 252.3 · logP 2.16 · TPSA 74.7	48.4	0.49	3.0763	-1.3644	5	8.76	252.3	2.16	74.7	2.303	0.73	0.52	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T10 T10	74	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC280 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; 7 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 254.3 · logP 2.46 · TPSA 61.7	49.5	0.59	1.6595	-1.2804	8	21.57	254.3	2.46	61.7	1.849	0.76	0.66	0.65	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 21.6
T10 T10	75	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27776449 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 359.2 · logP 2.40 · TPSA 86.9	43.1	0.50	3.0649	-1.1579	8	16.75	359.2	2.40	86.9	2.151	0.52	0.68	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T10 T10	76	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49724509 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; high strain Δ 32.8, geometry warning, and strain ΔE = 32.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.3 · logP 4.56 · TPSA 85.4	43.6	0.69	1.8894	-1.4560	11	32.83	409.3	4.56	85.4	2.993	0.40	0.81	0.29	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.8
T10 T10	77	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z115639322 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, 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 324.8 · logP 3.75 · TPSA 59.1	46.6	0.60	1.8342	-1.2263	9	19.46	324.8	3.75	59.1	2.121	0.62	0.59	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 1 protein clash
T10 T10	78	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC275 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 299.3 · logP 2.74 · TPSA 71.2	49.9	0.33	4.4896	-1.2791	1	13.77	299.3	2.74	71.2	2.156	0.73	0.80	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T10 T10	79	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z21488718 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 294.3 · logP 3.30 · TPSA 75.6	47.8	0.42	3.3781	-1.1737	8	8.17	294.3	3.30	75.6	2.188	0.70	0.83	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T10 T10	80	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0527 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, geometry warning, and tox alerts x2. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 276.3 · logP 2.33 · TPSA 110.9	42.9	0.57	2.5492	-1.4088	6	16.36	276.3	2.33	110.9	2.222	0.39	0.81	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x2, Geometry warning, geometry warning; 8 clashes; 1 protein clash
T10 T10	81	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC394 native-like contacts Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 7 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 428.5 · logP 4.30 · TPSA 108.8	43.0	0.66	1.5403	-1.0769	14	23.03	428.5	4.30	108.8	3.809	0.48	0.85	0.53	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 23.0
T10 T10	82	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z115639370 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, 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 369.3 · logP 3.86 · TPSA 59.1	44.8	0.52	2.6778	-1.2468	9	19.38	369.3	3.86	59.1	2.166	0.62	0.63	0.76	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 2 protein clashes
T10 T10	83	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56773008 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 340.4 · logP 4.07 · TPSA 69.3	37.6	0.34	4.6460	-1.1761	15	11.07	340.4	4.07	69.3	2.377	0.62	0.74	0.56	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T10 T10	84	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z46033738 native-like contacts, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 4 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 292.3 · logP 3.93 · TPSA 57.5	37.8	0.20	5.0234	-1.0872	12	11.57	292.3	3.93	57.5	2.282	0.76	0.76	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 4 protein clashes
T10 T10	85	4 Front 4	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28180197 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; 4 protein clashes, geometry warning, and strain ΔE = 19.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.5 · logP 3.95 · TPSA 79.6	38.1	0.19	6.0098	-0.9947	10	19.61	360.5	3.95	79.6	2.436	0.58	0.82	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 4 protein clashes
T10 T10	86	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1274773112 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 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 205.2 · logP 0.52 · TPSA 92.0	57.5	0.63	2.1418	-1.6128	1	20.38	205.2	0.52	92.0	2.641	0.73	0.85	0.68	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 20.4
T10 T10	87	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45636695 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; 3 clashes; 3 protein clashes; moderate strain Δ 22.0, geometry warning, and strain ΔE = 22.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 215.2 · logP 0.76 · TPSA 83.5	55.6	0.54	3.2865	-1.7365	2	22.01	215.2	0.76	83.5	1.577	0.73	0.85	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 22.0
T10 T10	88	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z53223394 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; 3 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 312.4 · logP 0.32 · TPSA 118.0	51.1	0.49	2.8786	-1.2098	5	17.33	312.4	0.32	118.0	2.865	0.73	0.81	0.75	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 2 protein clashes
T10 T10	89	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_491 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; moderate strain Δ 21.1, geometry warning, and strain ΔE = 21.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 285.3 · logP 0.89 · TPSA 94.2	49.3	0.50	2.7034	-1.2052	8	21.08	285.3	0.89	94.2	2.014	0.73	0.84	0.87	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 21.1
T10 T10	90	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31309289 native-like contacts, clean safety profile, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 274.3 · logP 2.90 · TPSA 62.4	48.5	0.46	2.8539	-1.2217	9	12.02	274.3	2.90	62.4	2.104	0.76	0.87	0.62	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash
T10 T10	91	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z29467292 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; 16 protein contact clashes, geometry warning, and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 349.4 · logP 2.82 · TPSA 102.0	51.0	0.53	2.2973	-1.1157	2	18.90	349.4	2.82	102.0	2.678	0.58	0.81	0.45	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 16 protein contact clashes
T10 T10	92	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49646854 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 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 407.3 · logP 4.08 · TPSA 58.5	46.5	0.48	2.8378	-1.1253	1	22.86	407.3	4.08	58.5	2.443	0.46	0.63	0.78	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 22.9
T10 T10	93	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0824 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, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 266.3 · logP 0.15 · TPSA 117.9	46.3	0.42	3.8049	-1.3645	4	18.39	266.3	0.15	117.9	2.355	0.73	0.48	0.73	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T10 T10	94	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC250 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 297.3 · logP 1.72 · TPSA 83.0	46.3	0.43	3.6623	-1.2612	10	12.21	297.3	1.72	83.0	2.811	0.73	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
T10 T10	95	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49719002 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 8 clashes; 3 protein clashes, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 280.7 · logP 1.69 · TPSA 110.9	49.5	0.50	3.5973	-1.5569	5	18.43	280.7	1.69	110.9	2.708	0.70	0.78	0.39	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T10 T10	96	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z51114828 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 359.4 · logP 1.49 · TPSA 90.0	44.9	0.42	3.1737	-0.9732	9	14.19	359.4	1.49	90.0	2.368	0.73	0.63	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T10 T10	97	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z275164792 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 321.2 · logP 2.63 · TPSA 64.3	44.4	0.50	2.8156	-1.2799	8	17.79	321.2	2.63	64.3	1.801	0.59	0.73	0.52	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T10 T10	98	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19696461 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.4 · logP 2.97 · TPSA 80.9	42.0	0.13	5.6845	-0.9704	2	15.92	352.4	2.97	80.9	2.304	0.70	0.75	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 3 protein clashes
T10 T10	99	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49547116 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 28.6, geometry warning, and strain ΔE = 28.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 310.1 · logP 2.86 · TPSA 74.6	45.5	0.51	3.0005	-1.2514	8	28.56	310.1	2.86	74.6	2.236	0.65	0.61	0.68	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 28.6
T10 T10	100	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27749333 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 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 358.5 · logP 2.55 · TPSA 66.5	41.0	0.53	2.0013	-0.9779	13	22.64	358.5	2.55	66.5	2.213	0.65	0.55	0.89	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 22.6
T10 T10	101	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2500 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 278.3 · logP 4.97 · TPSA 54.2	39.3	0.52	2.5728	-1.1942	10	11.95	278.3	4.97	54.2	2.118	0.45	0.59	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 1 protein clash
T10 T10	102	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31261051 reasonable synthesis profile Details Why selected: Good docking score, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 5 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 400.0 · logP 4.39 · TPSA 72.0	40.2	0.55	1.8667	-1.0336	11	19.51	400.0	4.39	72.0	2.605	0.43	0.63	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash
T10 T10	103	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_chagas_214 native-like contacts Details Why selected: Some docking support, native-like contact pattern, 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 414.4 · logP 2.98 · TPSA 80.0	37.1	0.30	4.0418	-0.8049	7	17.03	414.4	2.98	80.0	3.544	0.44	0.72	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T10 T10	104	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56857031 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 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 304.4 · logP 2.82 · TPSA 88.1	40.6	0.52	2.7652	-1.2322	8	23.13	304.4	2.82	88.1	2.235	0.34	0.81	0.88	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 23.1
T10 T10	105	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_49 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.4 · logP 2.91 · TPSA 87.6	40.8	0.36	4.1924	-1.1356	10	9.01	317.4	2.91	87.6	2.533	0.58	0.70	0.60	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T10 T10	106	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC391 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 427.5 · logP 4.90 · TPSA 96.0	38.5	0.49	2.6404	-0.9459	14	16.57	427.5	4.90	96.0	3.855	0.48	0.80	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T10 T10	107	5 Front 5	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK155 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 4.14 · TPSA 108.8	37.6	0.43	3.9807	-1.1556	15	11.94	410.5	4.14	108.8	3.506	0.48	0.85	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 2 protein clashes
T10 T10	108	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z756440056 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 24.5, geometry warning, and strain ΔE = 24.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 204.2 · logP 1.12 · TPSA 79.1	56.5	0.59	2.5734	-1.6344	1	24.48	204.2	1.12	79.1	2.301	0.73	0.83	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 24.5
T10 T10	109	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19651549 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes, 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 301.3 · logP 3.21 · TPSA 83.6	52.0	0.48	3.5442	-1.5016	2	18.32	301.3	3.21	83.6	2.149	0.70	0.80	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T10 T10	110	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49536372 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 12 clashes; 1 protein clash; 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 278.3 · logP 3.70 · TPSA 64.9	53.3	0.53	2.5630	-1.2719	1	23.11	278.3	3.70	64.9	2.114	0.73	0.69	0.51	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 23.1
T10 T10	111	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0301 well-buried hydrophobics Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 23.5, geometry warning, and strain ΔE = 23.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 311.2 · logP 1.79 · TPSA 78.4	48.3	0.50	3.1277	-1.3977	3	23.46	311.2	1.79	78.4	4.083	0.73	0.64	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 23.5
T10 T10	112	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z243733256 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 291.3 · logP 2.05 · TPSA 83.5	49.7	0.46	3.7548	-1.4255	7	16.33	291.3	2.05	83.5	1.621	0.73	0.80	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes
T10 T10	113	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56792679 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 23.7, geometry warning, and strain ΔE = 23.7 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 283.3 · logP 2.41 · TPSA 83.1	48.0	0.54	2.3241	-1.2056	8	23.71	283.3	2.41	83.1	2.725	0.70	0.78	0.57	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 23.7
T10 T10	114	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56891526 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 26.1, geometry warning, and strain ΔE = 26.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 279.3 · logP 1.39 · TPSA 90.3	49.0	0.60	1.5863	-1.2965	6	26.14	279.3	1.39	90.3	3.061	0.73	0.66	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 26.1
T10 T10	115	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45690049 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 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 291.3 · logP 2.50 · TPSA 74.8	50.0	0.52	2.5697	-1.2163	6	22.99	291.3	2.50	74.8	2.276	0.73	0.77	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 23.0
T10 T10	116	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55928790 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 5 clashes; 11 protein contact clashes; moderate strain Δ 28.5, geometry warning, and strain ΔE = 28.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.4 · logP 3.17 · TPSA 65.2	47.1	0.60	1.3630	-1.0835	8	28.46	317.4	3.17	65.2	2.209	0.62	0.72	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 11 protein contact clashes; moderate strain Δ 28.5
T10 T10	117	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z594284200 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; 3 clashes; 3 protein clashes; moderate strain Δ 21.4, geometry warning, and strain ΔE = 21.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 255.2 · logP -1.97 · TPSA 139.3	46.0	0.37	4.2190	-1.3356	4	21.41	255.2	-1.97	139.3	2.998	0.66	0.75	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 21.4
T10 T10	118	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_171 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; 9 protein contact clashes; moderate strain Δ 20.8, geometry warning, and strain ΔE = 20.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 373.5 · logP 3.25 · TPSA 89.0	48.3	0.59	1.2878	-0.9951	7	20.83	373.5	3.25	89.0	2.132	0.58	0.75	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; moderate strain Δ 20.8
T10 T10	119	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_139 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 279.3 · logP 2.88 · TPSA 72.0	46.2	0.48	3.0144	-1.3038	8	17.63	279.3	2.88	72.0	2.945	0.73	0.71	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 2 protein clashes
T10 T10	120	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z227838904 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; moderate strain Δ 27.3, geometry warning, and strain ΔE = 27.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 317.8 · logP 2.90 · TPSA 83.5	45.3	0.44	3.6913	-1.3074	5	27.33	317.8	2.90	83.5	1.972	0.62	0.61	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; moderate strain Δ 27.3
T10 T10	121	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56789391 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 328.3 · logP 2.78 · TPSA 102.2	45.0	0.51	3.5109	-1.5379	9	13.25	328.3	2.78	102.2	2.464	0.55	0.82	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 2 protein clashes
T10 T10	122	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_108 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 14 clashes; 3 protein clashes, geometry warning, and strain ΔE = 18.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 424.3 · logP 2.94 · TPSA 113.2	40.7	0.25	4.6192	-0.9408	6	18.37	424.3	2.94	113.2	2.542	0.58	0.79	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 3 protein clashes
T10 T10	123	6 Front 6	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; 8 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 352.8 · logP 1.89 · TPSA 89.3	44.0	0.33	3.9344	-1.0603	10	12.10	352.8	1.89	89.3	1.746	0.70	0.85	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T10 T10	124	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z17792562 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and good contact coverage. Main concern: geometry warning; 7 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 333.8 · logP 2.69 · TPSA 72.7	40.6	0.39	3.5722	-1.0485	9	17.24	333.8	2.69	72.7	2.861	0.65	0.57	0.93	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T10 T10	125	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0368 well-buried hydrophobics, reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 21.0, geometry warning, and strain ΔE = 21.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 282.3 · logP -0.14 · TPSA 138.2	40.8	0.35	4.7221	-1.3932	4	21.00	282.3	-0.14	138.2	2.663	0.60	0.59	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 21.0
T10 T10	126	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49614230 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 298.3 · logP 1.43 · TPSA 110.4	40.9	0.24	5.4258	-1.2135	9	13.47	298.3	1.43	110.4	2.505	0.73	0.75	0.44	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 3 protein clashes
T10 T10	127	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18509545 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 13 clashes; 1 protein clash, geometry warning, and strain ΔE = 18.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 2.78 · TPSA 84.9	38.9	0.49	2.5830	-0.9302	14	18.09	410.5	2.78	84.9	2.948	0.55	0.68	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T10 T10	128	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC369 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 427.5 · logP 3.96 · TPSA 100.6	43.2	0.48	2.7742	-0.9947	12	15.27	427.5	3.96	100.6	3.829	0.66	0.85	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T10 T10	129	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK37 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; 9 protein contact clashes; moderate strain Δ 21.8, geometry warning, and strain ΔE = 21.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 366.5 · logP 4.53 · TPSA 47.9	39.7	0.51	2.0115	-0.8851	15	21.83	366.5	4.53	47.9	2.802	0.58	0.75	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes; moderate strain Δ 21.8
T10 T10	130	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z16211652 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 389.9 · logP 4.00 · TPSA 88.2	38.3	0.24	5.1552	-1.0693	9	15.86	389.9	4.00	88.2	2.158	0.51	0.85	0.38	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes
T10 T10	131	6 Front 6	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC487 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 427.5 · logP 3.96 · TPSA 100.6	38.6	0.36	4.2161	-1.0411	14	13.79	427.5	3.96	100.6	3.829	0.66	0.83	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T10 T10	132	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56785135 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; 3 clashes; 1 protein clash; 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 272.3 · logP 2.28 · TPSA 75.3	52.8	0.57	1.6982	-1.2015	1	26.71	272.3	2.28	75.3	3.239	0.73	0.74	0.82	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 1 protein clash; moderate strain Δ 26.7
T10 T10	133	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49728376 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 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 328.3 · logP 1.69 · TPSA 89.4	53.1	0.51	2.6252	-1.1020	1	31.81	328.3	1.69	89.4	2.685	0.73	0.81	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 31.8
T10 T10	134	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_32 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; 4 clashes; 2 protein clashes; moderate strain Δ 23.9, geometry warning, and strain ΔE = 23.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 236.3 · logP 2.51 · TPSA 77.8	47.2	0.44	3.5594	-1.4238	5	23.88	236.3	2.51	77.8	2.673	0.73	0.75	0.56	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 23.9
T10 T10	135	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3273 54% of hydrophobic surface appears solvent-exposed (7/13 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; 5 clashes; 3 protein clashes; high strain Δ 34.9 and strain ΔE = 34.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 265.3 · logP -0.81 · TPSA 91.2	45.6	0.35	4.2835	-1.2607	7	34.93	265.3	-0.81	91.2	5.236	0.70	0.60	0.49	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	geometry warning; 5 clashes; 3 protein clashes; high strain Δ 34.9
T10 T10	136	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z193095380 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 34.3, geometry warning, and strain ΔE = 34.3 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	46.1	0.54	2.3307	-1.1177	9	34.33	333.4	2.67	64.6	2.379	0.65	0.79	0.91	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 34.3
T10 T10	137	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0430 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 36.3, geometry warning, and strain ΔE = 36.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 318.4 · logP 2.34 · TPSA 95.8	47.8	0.40	3.7208	-1.0819	2	36.29	318.4	2.34	95.8	1.984	0.62	0.79	0.67	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 36.3
T10 T10	138	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z147200608 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; 3 protein clashes; high strain Δ 34.0, geometry warning, and strain ΔE = 34.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 301.3 · logP 1.30 · TPSA 113.8	46.3	0.44	3.8295	-1.2264	8	34.02	301.3	1.30	113.8	2.474	0.70	0.83	0.67	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 34.0
T10 T10	139	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z49615787 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 52.5, geometry warning, and strain ΔE = 52.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 276.2 · logP 1.55 · TPSA 115.1	48.3	0.59	2.1983	-1.3518	6	52.55	276.2	1.55	115.1	2.599	0.73	0.82	0.58	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; high strain Δ 52.5
T10 T10	140	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_56 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 21.2, geometry warning, and strain ΔE = 21.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 319.4 · logP 3.68 · TPSA 55.6	43.7	0.44	2.7647	-0.9967	8	21.20	319.4	3.68	55.6	2.513	0.62	0.72	0.78	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 21.2
T10 T10	141	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45537933 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; moderate strain Δ 22.3, geometry warning, and strain ΔE = 22.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 326.4 · logP 0.81 · TPSA 106.3	46.9	0.38	3.9664	-1.2018	7	22.26	326.4	0.81	106.3	1.714	0.73	0.81	0.85	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 22.3
T10 T10	142	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57705339 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, geometry warning, and strain ΔE = 18.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 347.8 · logP 4.30 · TPSA 55.4	45.2	0.41	3.5254	-1.1180	7	18.08	347.8	4.30	55.4	1.770	0.62	0.73	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes
T10 T10	143	7 Front 7	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; 2 protein clashes; moderate strain Δ 27.3, geometry warning, and strain ΔE = 27.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 374.9 · logP 1.81 · TPSA 97.5	46.3	0.39	3.9316	-1.1776	8	27.34	374.9	1.81	97.5	1.870	0.73	0.86	0.86	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 27.3
T10 T10	144	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18499260 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 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 264.3 · logP 1.81 · TPSA 75.3	46.8	0.40	3.9751	-1.3707	6	26.28	264.3	1.81	75.3	2.213	0.73	0.82	0.50	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 26.3
T10 T10	145	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	TC325 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 25.7, 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 320.4 · logP 1.67 · TPSA 81.4	49.4	0.47	2.9743	-1.1796	3	25.67	320.4	1.67	81.4	1.711	0.70	0.65	0.76	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 25.7
T10 T10	146	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z131156214 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 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 356.8 · logP 3.21 · TPSA 78.3	43.1	0.45	2.7311	-0.9804	10	22.86	356.8	3.21	78.3	2.176	0.58	0.80	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 22.9
T10 T10	147	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z31233831 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 26.1, geometry warning, and strain ΔE = 26.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 362.5 · logP 2.61 · TPSA 98.0	43.9	0.49	2.7211	-1.0824	10	26.07	362.5	2.61	98.0	2.249	0.58	0.79	0.73	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 26.1
T10 T10	148	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_911 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; 2 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 311.3 · logP 1.39 · TPSA 93.8	42.0	0.40	3.2793	-1.0329	12	17.61	311.3	1.39	93.8	2.993	0.73	0.77	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes
T10 T10	149	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z2418739356 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 311.8 · logP 3.46 · TPSA 66.4	42.1	0.41	3.5983	-1.2538	8	17.81	311.8	3.46	66.4	2.005	0.65	0.57	0.91	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T10 T10	150	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_110 native-like contacts, reasonable synthesis profile Details Why selected: Good docking score, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 8 protein contact 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 436.3 · logP 2.81 · TPSA 122.4	45.1	0.56	1.6835	-0.9449	8	27.06	436.3	2.81	122.4	2.518	0.52	0.77	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 27.1
T10 T10	151	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19455663 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 22.1, geometry warning, and strain ΔE = 22.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 360.4 · logP 3.91 · TPSA 66.6	41.8	0.31	4.6277	-1.1192	8	22.08	360.4	3.91	66.6	2.252	0.73	0.65	0.64	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 22.1
T10 T10	152	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z27682971 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 = 19.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 344.3 · logP 1.69 · TPSA 119.5	40.0	0.21	5.2671	-1.0133	10	19.04	344.3	1.69	119.5	1.899	0.70	0.84	0.70	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 3 protein clashes
T10 T10	153	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z28352384 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 24.0, geometry warning, and strain ΔE = 24.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 449.4 · logP 5.93 · TPSA 60.5	36.8	0.42	3.2733	-0.8673	10	24.00	449.4	5.93	60.5	2.588	0.25	0.84	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 24.0
T10 T10	154	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z15849136 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, 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 332.4 · logP 1.61 · TPSA 84.9	37.7	0.20	5.4701	-1.0125	9	19.08	332.4	1.61	84.9	2.832	0.73	0.63	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 4 protein clashes
T10 T10	155	7 Front 7	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	37.8	0.43	3.0578	-0.9601	14	16.57	394.5	3.58	92.4	3.774	0.58	0.75	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 1 protein clash
T10 T10	156	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_90 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 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 340.3 · logP 2.70 · TPSA 78.3	42.6	0.43	2.8936	-0.9659	10	22.43	340.3	2.70	78.3	2.181	0.58	0.80	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 22.4
T10 T10	157	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK214 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, geometry warning, and strain ΔE = 19.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 409.5 · logP 3.80 · TPSA 100.6	38.3	0.43	3.0514	-0.9373	15	19.78	409.5	3.80	100.6	3.606	0.66	0.75	0.61	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 1 protein clash
T10 T10	158	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z18922521 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 372.8 · logP 2.78 · TPSA 97.7	36.8	0.23	4.8358	-0.9339	10	17.89	372.8	2.78	97.7	2.131	0.62	0.66	0.83	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 3 protein clashes
T10 T10	159	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56174083 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 354.4 · logP 4.37 · TPSA 58.3	33.6	0.44	2.9237	-0.9945	16	17.87	354.4	4.37	58.3	2.335	0.43	0.62	0.69	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 13 clashes; 1 protein clash
T10 T10	160	7 Front 7	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK160 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 12 clashes; 3 protein clashes and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 410.5 · logP 4.14 · TPSA 108.8	32.7	0.25	5.4837	-1.1167	14	15.28	410.5	4.14	108.8	3.520	0.48	0.86	0.55	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 3 protein clashes
T10 T10	161	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30612183 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 1 protein clash; high strain Δ 36.2, geometry warning, and strain ΔE = 36.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 262.3 · logP 3.56 · TPSA 66.0	52.6	0.53	1.9176	-1.2034	1	36.16	262.3	3.56	66.0	1.817	0.73	0.83	0.77	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 1 protein clash; high strain Δ 36.2
T10 T10	162	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2299 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; 14 protein contact clashes; high strain Δ 32.6, geometry warning, and strain ΔE = 32.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 279.3 · logP -0.70 · TPSA 113.2	50.5	0.57	1.8996	-1.1843	3	32.58	279.3	-0.70	113.2	2.959	0.73	0.66	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 7 clashes; 14 protein contact clashes; high strain Δ 32.6
T10 T10	163	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56919893 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein 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 369.5 · logP 0.38 · TPSA 106.5	46.3	0.37	4.4158	-1.2794	4	28.26	369.5	0.38	106.5	2.672	0.70	0.80	0.48	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 3 protein clashes; moderate strain Δ 28.3
T10 T10	164	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2311 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; 3 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 235.2 · logP 0.15 · TPSA 86.9	49.3	0.42	3.3014	-1.3932	2	19.27	235.2	0.15	86.9	2.453	0.73	0.81	0.66	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 3 clashes; 3 protein clashes
T10 T10	165	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_3262 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; 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 281.3 · logP 2.75 · TPSA 79.5	45.7	0.40	3.4312	-1.1983	7	22.89	281.3	2.75	79.5	1.912	0.70	0.83	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 22.9
T10 T10	166	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z45635483 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 30.3, geometry warning, and strain ΔE = 30.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 368.5 · logP 2.43 · TPSA 106.3	44.0	0.26	5.1420	-1.1503	4	30.32	368.5	2.43	106.3	1.935	0.62	0.90	0.86	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 30.3
T10 T10	167	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44851669 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 278.3 · logP 3.08 · TPSA 59.4	43.0	0.37	3.8298	-1.1872	9	17.66	278.3	3.08	59.4	2.121	0.73	0.69	0.59	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 12 clashes; 2 protein clashes
T10 T10	168	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_1124 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; 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 250.3 · logP 0.87 · TPSA 107.7	41.3	0.38	4.3617	-1.4228	10	35.91	250.3	0.87	107.7	3.192	0.73	0.80	0.53	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 35.9
T10 T10	169	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z237649744 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 21.2, geometry warning, and strain ΔE = 21.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 393.3 · logP 3.81 · TPSA 68.3	43.6	0.39	3.6067	-1.0860	7	21.22	393.3	3.81	68.3	1.981	0.62	0.69	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 21.2
T10 T10	170	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57088460 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 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 400.3 · logP 3.81 · TPSA 72.5	40.5	0.42	3.1716	-1.0469	10	24.12	400.3	3.81	72.5	2.381	0.65	0.61	0.83	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 24.1
T10 T10	171	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0781 reasonable synthesis profile Details Why selected: Some docking support, partial native-contact recall, and well-buried hydrophobics. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 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 310.3 · logP -0.53 · TPSA 116.2	40.0	0.39	3.7082	-1.1652	6	29.88	310.3	-0.53	116.2	2.366	0.67	0.57	0.74	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 29.9
T10 T10	172	8 Front 8	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; 7 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 344.4 · logP 0.95 · TPSA 106.3	45.8	0.34	4.3142	-1.1855	7	22.65	344.4	0.95	106.3	1.784	0.73	0.81	0.84	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 22.7
T10 T10	173	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_259 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; 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 286.3 · logP 3.07 · TPSA 91.5	39.3	0.46	3.1570	-1.2573	8	24.22	286.3	3.07	91.5	2.515	0.45	0.79	0.65	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 24.2
T10 T10	174	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_170 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 28.1, geometry warning, and strain ΔE = 28.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 307.3 · logP 2.41 · TPSA 94.8	42.3	0.48	3.3930	-1.3561	11	28.08	307.3	2.41	94.8	2.210	0.58	0.82	0.51	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 28.1
T10 T10	175	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_TC1_171 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.1, geometry warning, and strain ΔE = 25.1 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 307.3 · logP 2.41 · TPSA 94.8	41.3	0.44	3.8076	-1.3274	11	25.11	307.3	2.41	94.8	2.193	0.58	0.80	0.51	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 25.1
T10 T10	176	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z30857952 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; 17 protein contact clashes, geometry warning, and strain ΔE = 18.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.4 · logP 1.24 · TPSA 98.5	42.8	0.41	2.8727	-0.9964	11	18.17	348.4	1.24	98.5	1.743	0.70	0.77	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 17 protein contact clashes
T10 T10	177	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_Leish_185 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 26.8, geometry warning, and strain ΔE = 26.8 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 381.4 · logP 3.52 · TPSA 77.7	38.2	0.44	2.8093	-0.8904	12	26.80	381.4	3.52	77.7	3.654	0.58	0.71	0.71	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 26.8
T10 T10	178	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z1724000893 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, geometry warning, and strain ΔE = 18.9 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 348.8 · logP 3.70 · TPSA 68.3	43.0	0.38	3.7115	-1.0706	7	18.93	348.8	3.70	68.3	1.930	0.62	0.65	0.78	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T10 T10	179	8 Front 8	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; 7 clashes; 2 protein clashes; moderate strain Δ 20.5, geometry warning, and strain ΔE = 20.5 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 417.9 · logP 0.61 · TPSA 149.4	40.0	0.28	4.3922	-0.9320	9	20.54	417.9	0.61	149.4	2.006	0.56	0.83	0.63	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 20.5
T10 T10	180	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK62 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; 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 366.5 · logP 4.62 · TPSA 57.4	42.0	0.44	2.7123	-1.0555	7	27.96	366.5	4.62	57.4	3.012	0.54	0.79	0.50	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 4 clashes; 2 protein clashes; moderate strain Δ 28.0
T10 T10	181	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25492290 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; 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 455.6 · logP 3.55 · TPSA 81.1	32.6	0.42	2.8628	-0.7652	19	25.91	455.6	3.55	81.1	2.887	0.44	0.85	0.58	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 25.9
T10 T10	182	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK218 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes, 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 423.5 · logP 3.89 · TPSA 100.6	36.3	0.34	4.2739	-1.0112	16	19.59	423.5	3.89	100.6	3.477	0.66	0.83	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes
T10 T10	183	8 Front 8	Binding Medium Geometry Bad Data Complete Action Redock or minimize	MK213 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 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 409.5 · logP 3.80 · TPSA 100.6	37.8	0.42	3.4318	-1.0132	15	27.77	409.5	3.80	100.6	3.511	0.66	0.83	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 27.8
T10 T10	184	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	KB_HAT_137 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 1 protein clash; 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 281.2 · logP 2.41 · TPSA 81.2	52.4	0.53	2.1976	-1.2440	3	28.40	281.2	2.41	81.2	2.419	0.73	0.87	0.84	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 28.4
T10 T10	185	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY1026 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 1 protein clash; high strain Δ 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 320.4 · logP 1.85 · TPSA 101.0	50.0	0.44	3.0438	-1.0788	3	36.01	320.4	1.85	101.0	1.971	0.73	0.84	0.90	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 36.0
T10 T10	186	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z55329110 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; high strain Δ 30.8, 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 290.2 · logP -0.20 · TPSA 121.6	45.6	0.42	3.3075	-1.1834	4	30.78	290.2	-0.20	121.6	2.733	0.70	0.70	0.65	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
T10 T10	187	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_338 well-buried hydrophobics, native-like contacts Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 2 protein clashes; high strain Δ 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 274.7 · logP -1.47 · TPSA 124.0	44.1	0.39	3.8682	-1.3348	2	48.83	274.7	-1.47	124.0	3.816	0.66	0.84	0.54	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 5 clashes; 2 protein clashes; high strain Δ 48.8
T10 T10	188	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z334929348 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; 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 347.2 · logP 2.96 · TPSA 92.4	42.4	0.34	4.1553	-1.2112	7	28.33	347.2	2.96	92.4	2.063	0.62	0.84	0.79	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 28.3
T10 T10	189	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_2770 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 327.3 · logP 1.17 · TPSA 102.8	40.9	0.33	3.6481	-1.0291	9	17.28	327.3	1.17	102.8	2.475	0.70	0.72	0.72	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 14 clashes; 2 protein clashes
T10 T10	190	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z44349777 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 28.6, geometry warning, and strain ΔE = 28.6 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 387.4 · logP 1.90 · TPSA 131.5	39.7	0.31	4.7432	-1.0512	12	28.62	387.4	1.90	131.5	2.095	0.66	0.85	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 28.6
T10 T10	191	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z19673935 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 24.6, 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 352.4 · logP 2.97 · TPSA 80.9	46.4	0.35	3.4985	-1.0924	2	24.59	352.4	2.97	80.9	2.249	0.70	0.79	0.57	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 24.6
T10 T10	192	9 Front 9	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; 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 389.8 · logP 0.89 · TPSA 149.4	42.1	0.31	4.0260	-0.9868	7	25.06	389.8	0.89	149.4	1.905	0.63	0.80	0.71	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 25.1
T10 T10	193	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z246803428 native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 20.2, geometry warning, and strain ΔE = 20.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.4 · logP 3.35 · TPSA 68.3	42.7	0.37	3.5824	-1.0369	8	20.24	328.4	3.35	68.3	1.916	0.62	0.73	0.80	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 20.2
T10 T10	194	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	NMT-TY0775 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.3, geometry warning, and strain ΔE = 30.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 322.4 · logP 0.40 · TPSA 153.1	40.9	0.27	4.7820	-1.1226	5	30.34	322.4	0.40	153.1	2.221	0.60	0.79	0.64	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.3
T10 T10	195	9 Front 9	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z56872897 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; 4 clashes; 4 protein clashes; high strain Δ 68.3, geometry warning, and strain ΔE = 68.3 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 328.3 · logP 0.68 · TPSA 162.9	34.9	0.11	6.0692	-1.0964	1	68.35	328.3	0.68	162.9	2.646	0.60	0.82	0.47	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 68.3
T10 T10	196	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z104497306 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 30.0, geometry warning, and strain ΔE = 30.0 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 265.3 · logP 0.45 · TPSA 124.0	46.5	0.39	4.0075	-1.4741	4	29.99	265.3	0.45	124.0	2.092	0.70	0.83	0.74	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 30.0
T10 T10	197	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z57329641 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 5 clashes; 3 protein clashes; high strain Δ 42.2, geometry warning, and strain ΔE = 42.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 300.3 · logP 1.77 · TPSA 99.6	46.7	0.38	4.2444	-1.2388	4	42.20	300.3	1.77	99.6	2.518	0.73	0.86	0.58	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 42.2
T10 T10	198	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	ulfkktlib_626 well-buried hydrophobics, native-like contacts, reasonable synthesis profile Details Why selected: Some docking support, native-like contact pattern, and well-buried hydrophobics. Main concern: geometry warning; 6 clashes; 3 protein clashes; high strain Δ 31.4, geometry warning, and strain ΔE = 31.4 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 343.5 · logP 1.71 · TPSA 110.9	45.5	0.35	4.0239	-1.2177	5	31.37	343.5	1.71	110.9	2.415	0.73	0.85	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 6 clashes; 3 protein clashes; high strain Δ 31.4
T10 T10	199	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	Z25217831 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 and geometry warning. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 306.3 · logP 2.86 · TPSA 76.0	43.0	0.33	3.7619	-1.1638	9	13.73	306.3	2.86	76.0	1.886	0.70	0.88	0.63	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 2 protein clashes
T10 T10	200	10 Front 10	Binding Medium Geometry Bad Data Complete Action Redock or minimize	OHD_Leishmania_143 native-like contacts Details Why selected: Some docking support, native-like contact pattern, and good contact coverage. Main concern: geometry warning; 9 clashes; 15 protein contact clashes; high strain Δ 47.2, geometry warning, and strain ΔE = 47.2 kcal/mol. Action: Redock the ligand or locally minimize the pose before accepting it as a serious hit. MW 302.4 · logP -0.56 · TPSA 88.8	41.5	0.53	2.3540	-1.1084	11	47.16	302.4	-0.56	88.8	4.002	0.73	0.70	0.79	SASA: Done RDKit SASA Burial and SASA metrics computed via rdkit.Chem.rdFreeSASA.	Geometry warning, geometry warning; 9 clashes; 15 protein contact clashes; high strain Δ 47.2

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.