Ligand prioritization

Experiment

Target

Include excluded

50 shortlisted rows 1 targets

Priority cache is ready

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Bifunctional dihydrofolate reductase-thymidylate synthase (DHFR-TS) · T03

'ambiguous: archive label suggests Leishmania major, structure title points to Trypanosoma cruzi template' PDB 3CL9

Why selected: Classic antiparasitic folate-pathway target for Leishmania/Trypanosoma programs.

Targets

each capped at 50 ligands

Best-pose candidates

941

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 0

Proxy 0 · Missing 50

Metrics coverage

Done 0

Pending 0 · Failed 0 · Missing 50

Diversity shortlist

Novelty 0.45

High novelty 50 · Close analogs 0

T03

Native Front 1: 7

50 / 941 shortlisted

Best: NMT-TY0566 · score 58.3

Pareto layers observed: 14

Metrics: done 0 · pending 0 · failed 0 · missing 50

Diversity: novelty 0.45 · close analogs 0

Table view

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

Target	Rank	Pareto	Confidence	Ligand	Compromise	Docking	Final rank	Inter norm	n_exposed	Strain dE	MW	cLogP	TPSA	SA score	Safety	Native sim	QED	SASA source	Flags
T03 T03	1	1 Front 1 (non-dominated)	D Reject / artefact	NMT-TY0566 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	58.3	0.86	2.5211	-1.5174	0	18.53	280.3	0.02	150.0	2.318	0.57	0.55	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; moderate strain Δ 18.5
T03 T03	2	1 Front 1 (non-dominated)	D Reject / artefact	OHD_Leishmania_372 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 371.4 · logP 2.33 · TPSA 68.3	54.0	0.65	2.6314	-0.9691	0	11.86	371.4	2.33	68.3	3.307	0.44	0.68	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes
T03 T03	3	1 Front 1 (non-dominated)	D Reject / artefact	KB_chagas_217 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.4 · logP 0.99 · TPSA 96.5	53.8	0.66	3.3026	-1.1699	0	17.18	310.4	0.99	96.5	4.361	0.61	0.58	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 17.2
T03 T03	4	1 Front 1 (non-dominated)	D Reject / artefact	OHD_Leishmania_408 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 302.4 · logP 2.74 · TPSA 92.0	54.2	0.65	3.2016	-1.1153	0	8.43	302.4	2.74	92.0	3.186	0.41	0.70	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes
T03 T03	5	1 Front 1 (non-dominated)	D Reject / artefact	OHD_Leishmania_466 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 319.4 · logP 2.43 · TPSA 46.0	50.1	0.68	2.3176	-1.0148	1	8.41	319.4	2.43	46.0	4.228	0.44	0.60	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes
T03 T03	6	1 Front 1 (non-dominated)	D Reject / artefact	KB_Leish_35 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 364.2 · logP 3.09 · TPSA 106.8	50.3	0.74	3.1226	-1.2316	1	25.06	364.2	3.09	106.8	3.347	0.41	0.57	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 25.1
T03 T03	7	1 Front 1 (non-dominated)	D Reject / artefact	Z1213668957 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 405.8 · logP 4.77 · TPSA 82.4	45.7	0.62	2.7580	-0.8786	1	11.04	405.8	4.77	82.4	2.974	0.15	0.67	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T03 T03	8	2 Front 2	D Reject / artefact	Z25076860 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 346.8 · logP 0.38 · TPSA 115.6	56.5	0.67	2.8682	-1.1402	0	21.43	346.8	0.38	115.6	2.674	0.70	0.68	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 21.4
T03 T03	9	2 Front 2	D Reject / artefact	NMT-TY0565 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.3 · logP -0.26 · TPSA 144.0	56.9	0.84	2.6935	-1.5275	0	20.30	281.3	-0.26	144.0	2.509	0.57	0.55	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 20.3
T03 T03	10	2 Front 2	D Reject / artefact	NMT-TY0552 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	57.3	0.84	2.9973	-1.5210	0	30.49	280.3	0.02	150.0	2.351	0.57	0.55	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 30.5
T03 T03	11	2 Front 2	D Reject / artefact	MK153 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 409.5 · logP 4.74 · TPSA 96.0	48.7	0.66	3.5482	-1.0994	0	16.46	409.5	4.74	96.0	3.552	0.23	0.66	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 16.5
T03 T03	12	2 Front 2	D Reject / artefact	OSA_Lib_301 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 412.6 · logP 3.60 · TPSA 42.5	46.0	0.60	2.9931	-0.8735	0	15.12	412.6	3.60	42.5	4.885	0.38	0.59	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 15.1
T03 T03	13	2 Front 2	D Reject / artefact	OHD_Leishmania_376 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 349.4 · logP 2.66 · TPSA 106.8	52.7	0.58	3.6999	-0.9964	0	14.36	349.4	2.66	106.8	3.285	0.41	0.75	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 14.4
T03 T03	14	2 Front 2	D Reject / artefact	KB_chagas_164 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.4 · logP 2.44 · TPSA 106.8	49.1	0.68	2.5672	-1.0957	1	15.91	337.4	2.44	106.8	2.764	0.41	0.56	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 15.9
T03 T03	15	2 Front 2	D Reject / artefact	NMT-TY0406 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 327.4 · logP 0.87 · TPSA 144.2	49.6	0.75	3.6983	-1.4266	1	28.16	327.4	0.87	144.2	2.570	0.45	0.55	0.37	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 28.2
T03 T03	16	2 Front 2	D Reject / artefact	TC392 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 428.5 · logP 4.30 · TPSA 108.8	46.9	0.66	2.9460	-0.9926	1	12.10	428.5	4.30	108.8	3.823	0.30	0.59	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 12.1
T03 T03	17	2 Front 2	D Reject / artefact	TC541 Hydrophobic burial looks adequate: 12% exposed (3/26 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 439.8 · logP 6.86 · TPSA 20.3	37.1	0.60	1.4986	-0.6867	3	29.00	439.8	6.86	20.3	3.715	0.03	0.31	0.40	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	3 protein contact clashes; high strain Δ 29.0
T03 T03	18	3 Front 3	D Reject / artefact	MK178 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 383.5 · logP 1.19 · TPSA 96.2	52.3	0.55	3.8345	-0.9377	1	15.88	383.5	1.19	96.2	2.535	0.61	0.71	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 15.9
T03 T03	19	3 Front 3	D Reject / artefact	NMT-TY0371 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.3 · logP -0.68 · TPSA 170.0	56.1	0.75	3.1894	-1.4023	0	22.49	296.3	-0.68	170.0	2.520	0.66	0.55	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 22.5
T03 T03	20	3 Front 3	D Reject / artefact	NMT-TY0409 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 313.4 · logP 0.81 · TPSA 147.1	53.2	0.81	3.0678	-1.4959	0	29.09	313.4	0.81	147.1	2.765	0.45	0.55	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 29.1
T03 T03	21	3 Front 3	D Reject / artefact	MK156 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 367.4 · logP 2.95 · TPSA 109.9	49.6	0.58	3.9427	-1.0800	0	19.42	367.4	2.95	109.9	2.329	0.41	0.58	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 19.4
T03 T03	22	3 Front 3	D Reject / artefact	NMT-TY0772 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	51.9	0.71	3.1171	-1.3057	0	25.94	280.3	0.02	150.0	2.327	0.57	0.39	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 25.9
T03 T03	23	3 Front 3	D Reject / artefact	KB_HAT_86 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 420.5 · logP 3.12 · TPSA 126.1	48.3	0.60	2.8053	-0.8731	1	13.01	420.5	3.12	126.1	3.140	0.34	0.74	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 13.0
T03 T03	24	3 Front 3	D Reject / artefact	KB_Leish_36 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.5 · logP 2.08 · TPSA 108.1	51.7	0.64	3.1059	-1.0386	0	26.51	350.5	2.08	108.1	3.977	0.41	0.75	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; high strain Δ 26.5
T03 T03	25	3 Front 3	D Reject / artefact	MK29 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 342.4 · logP 4.31 · TPSA 69.9	49.4	0.62	3.7211	-1.1475	2	12.31	342.4	4.31	69.9	2.737	0.59	0.68	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 12.3
T03 T03	26	3 Front 3	D Reject / artefact	NMT-TY0624 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 395.5 · logP 2.16 · TPSA 144.0	44.9	0.56	4.0483	-1.0487	0	22.10	395.5	2.16	144.0	2.694	0.25	0.64	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 22.1
T03 T03	27	3 Front 3	D Reject / artefact	OSA_Lib_67 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 485.3 · logP 6.13 · TPSA 19.9	39.4	0.54	3.0765	-0.7992	0	15.04	485.3	6.13	19.9	4.774	0.00	0.54	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 15.0
T03 T03	28	3 Front 3	D Reject / artefact	OHD_TB2022_20 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 399.5 · logP 2.84 · TPSA 123.9	43.3	0.51	4.4157	-0.9294	2	11.13	399.5	2.84	123.9	2.489	0.37	0.62	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 6 protein contact clashes
T03 T03	29	4 Front 4	D Reject / artefact	OHD_Leishmania_131 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 392.5 · logP 1.85 · TPSA 127.1	53.5	0.54	3.3634	-0.8895	0	20.71	392.5	1.85	127.1	2.529	0.52	0.83	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 1 protein contact clash; high strain Δ 20.7
T03 T03	30	4 Front 4	D Reject / artefact	OHD_TB2022_44 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 334.2 · logP 3.71 · TPSA 89.8	51.4	0.72	2.3017	-1.1751	1	16.95	334.2	3.71	89.8	2.137	0.41	0.68	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 17.0
T03 T03	31	4 Front 4	D Reject / artefact	Z126938578 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 365.4 · logP 2.54 · TPSA 76.6	49.0	0.49	4.6322	-0.9842	0	17.42	365.4	2.54	76.6	2.212	0.41	0.65	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes; moderate strain Δ 17.4
T03 T03	32	4 Front 4	D Reject / artefact	Z27811123 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 464.0 · logP 3.60 · TPSA 79.0	46.6	0.54	3.6767	-0.8827	0	25.72	464.0	3.60	79.0	2.120	0.29	0.55	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 25.7
T03 T03	33	4 Front 4	D Reject / artefact	OSA_Lib_66 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 488.5 · logP 2.60 · TPSA 52.0	44.8	0.53	3.3921	-0.7866	0	26.42	488.5	2.60	52.0	5.752	0.44	0.55	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 26.4
T03 T03	34	4 Front 4	D Reject / artefact	NMT-TY0581 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 297.3 · logP -0.56 · TPSA 164.2	52.1	0.65	4.2067	-1.3580	0	26.62	297.3	-0.56	164.2	2.625	0.62	0.55	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 26.6
T03 T03	35	4 Front 4	D Reject / artefact	KB_Leish_182 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 381.4 · logP 3.68 · TPSA 94.5	42.8	0.40	5.3012	-0.8974	1	14.43	381.4	3.68	94.5	2.488	0.41	0.55	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 10 protein contact clashes; moderate strain Δ 14.4
T03 T03	36	4 Front 4	D Reject / artefact	KB_HAT_38 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 411.5 · logP 4.43 · TPSA 76.4	39.4	0.50	3.6449	-0.8238	2	13.22	411.5	4.43	76.4	2.061	0.15	0.67	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 13.2
T03 T03	37	4 Front 4	D Reject / artefact	MK217 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 426.5 · logP 4.61 · TPSA 95.7	43.2	0.59	3.8723	-1.0289	1	12.86	426.5	4.61	95.7	3.566	0.23	0.57	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 12.9
T03 T03	38	4 Front 4	D Reject / artefact	OHD_Leishmania_136 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 400.5 · logP 2.26 · TPSA 125.2	41.5	0.49	4.8716	-0.9770	2	14.21	400.5	2.26	125.2	3.152	0.34	0.68	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 8 protein contact clashes; moderate strain Δ 14.2
T03 T03	39	4 Front 4	D Reject / artefact	OSA_Lib_302 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 398.6 · logP 3.42 · TPSA 29.4	41.9	0.49	3.8183	-0.8235	1	16.15	398.6	3.42	29.4	4.929	0.44	0.47	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 16.1
T03 T03	40	5 Front 5	D Reject / artefact	Z30858102 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 394.9 · logP 3.17 · TPSA 89.3	50.0	0.64	2.9677	-1.1063	0	16.57	394.9	3.17	89.3	2.018	0.41	0.49	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes; moderate strain Δ 16.6
T03 T03	41	5 Front 5	D Reject / artefact	OHD_TB2022_45 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.4 · logP 1.15 · TPSA 117.4	50.3	0.66	3.0505	-1.1501	2	19.66	324.4	1.15	117.4	2.769	0.61	0.73	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 19.7
T03 T03	42	5 Front 5	D Reject / artefact	Z30884280 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 400.9 · logP 3.80 · TPSA 52.2	47.8	0.58	3.3139	-0.9363	1	26.67	400.9	3.80	52.2	2.181	0.44	0.62	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 26.7
T03 T03	43	5 Front 5	D Reject / artefact	Z108563960 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 377.4 · logP 3.39 · TPSA 91.9	48.0	0.51	3.7139	-0.9098	0	23.79	377.4	3.39	91.9	2.005	0.41	0.60	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 23.8
T03 T03	44	5 Front 5	D Reject / artefact	OHD_TB2022_22 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 417.5 · logP 3.02 · TPSA 125.3	46.7	0.51	4.0729	-0.8881	1	16.79	417.5	3.02	125.3	2.418	0.34	0.79	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 16.8
T03 T03	45	5 Front 5	D Reject / artefact	OSA_Lib_239 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 405.6 · logP 2.24 · TPSA 24.3	42.3	0.51	3.8211	-0.8581	1	24.63	405.6	2.24	24.3	5.286	0.44	0.58	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 24.6
T03 T03	46	5 Front 5	D Reject / artefact	OHD_Babesia_62 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.8 · logP 2.50 · TPSA 109.6	41.2	0.54	5.0267	-1.1570	2	26.04	360.8	2.50	109.6	3.216	0.41	0.54	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 26.0
T03 T03	47	5 Front 5	D Reject / artefact	KB_chagas_72 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 472.6 · logP 5.15 · TPSA 80.2	39.0	0.38	5.0424	-0.7793	0	23.46	472.6	5.15	80.2	2.853	0.00	0.76	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 23.5
T03 T03	48	6 Front 6	D Reject / artefact	OHD_TC1_15 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.4 · logP 1.45 · TPSA 91.8	49.4	0.60	3.4516	-1.0544	0	31.80	360.4	1.45	91.8	3.478	0.61	0.48	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 31.8
T03 T03	49	6 Front 6	D Reject / artefact	Z104500108 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 368.4 · logP 3.85 · TPSA 96.2	48.3	0.55	3.6983	-0.9474	1	26.86	368.4	3.85	96.2	2.613	0.52	0.67	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 26.9
T03 T03	50	6 Front 6	D Reject / artefact	Z266756770 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 334.4 · logP 2.98 · TPSA 79.9	46.3	0.51	3.9697	-1.0361	0	16.31	334.4	2.98	79.9	2.235	0.41	0.52	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 16.3

How to build the score

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 / EcoTox 18% · ADMET plus ecotox, reweighted toward cleaner liabilities

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: first we build Pareto fronts from docking, burial, strain, safety/ecotox, synthesizability, and native-like interactions. Front 1 contains non-dominated ligands, meaning no other ligand is better in all tracked objectives at once. Inside each front, ligands are ordered by a compromise score, which is a weighted desirability score with explicit penalties for PAINS, reactivity, toxicity alerts, geometry warnings, excluded poses, and artifact annotations. The top 50 per target are then taken front-by-front; if the cut falls inside one front, the compromise score decides the boundary.

Methodology

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. The new `SASA source` column tells you whether burial-sensitive surface metrics were computed from `FreeSASA` (`FreeSASA`), approximated only from the contact-based exposure proxy because no surface calculation was possible (`Proxy only`), or expected but still unavailable (`Not available`). Pareto ranking still uses the absolute `n_exposed` burial proxy everywhere, but `FreeSASA` gives extra physical context for how trustworthy the burial picture is.

3. Liability penalties. PAINS motifs, reactive groups, toxicity alerts, artifact annotations, geometry warnings, and excluded-pose flags do not automatically remove a ligand, but they reduce its compromise score and are exposed explicitly in the table.

4. Pareto ranking. A ligand is placed on Pareto front 1 when no other ligand for the same target is better across all tracked objectives at once. Lower front number means a more balanced profile, not just a stronger docking score.

5. Confidence / reliability. `A` means the ligand is internally consistent across docking, geometry, liabilities, and SASA availability. `B` means promising but still worth inspection. `C` flags provisional hits with clashes, moderate strain, or missing SASA. `D` is reserved for clear artefacts or chemically unreliable poses that should not be trusted without rescue evidence.

6. Compromise score. Inside each Pareto front we apply a weighted desirability score to prioritize practical ligands. The current formula is `100 x clamp(weighted positive score - liability penalty - missing-data penalty)`, where the weighted positive score uses docking `28%`, burial `18%`, strain `14%`, safety/ecotox `18%`, synthesis `10%`, and native similarity `12%` when a native reference exists.

7. Component details. The docking component itself is a weighted mix of `final_rank_score` `55%`, `score_inter_norm` `30%`, and raw docking `score` `15%`. Strain combines `strain_delta` `55%`, `score_intra_norm` `30%`, and geometry sanity `15%`. Liability penalties are then added for PAINS, reactivity, toxicity alerts, excluded poses, artifact flags, and failed geometry checks.

8. SA score / SA column. This column shows the raw synthesis-related metric stored for the ligand. When a direct SA score is available, it is preferred; otherwise a proxy fallback is used. The table shows that raw value for transparency, but ranking uses the normalized `synth_component`, so the compromise score always interprets a better synthesis profile as a higher contribution.

9. Final shortlist. The top 50 ligands per target are taken front-by-front. If the cutoff falls inside one front, the compromise score determines which ligands stay in the visible shortlist.

10. Diversity-aware selection. The visible top 50 is not a simple first-50 truncation. After Pareto and compromise scoring we run a novelty-aware selection step that favours ligands which add scaffold or fingerprint diversity, so near-duplicate analogs do not dominate the shortlist.

How to read the table. `Pareto` shows the non-dominated layer, `Compromise` is the within-front ordering score, `n_exposed` is an absolute burial proxy where lower is better, `Strain dE` captures conformational stress, and the colored dots provide a quick green/orange/red cue for each property.

How to use selections. You can mark compounds row-by-row, save them into `Current`, `Temp`, or global sets `A/B/C`, export them to `SDF`, `XLSX`, or `CSV`, and send the selected subset straight into downstream analysis pages for histograms, projections, and other exploratory views.