Ligand prioritization

Experiment

Target

Include excluded

50 shortlisted rows 1 targets

Priority cache is ready

Stran zdaj bere že shranjene rezultate iz baze, zato je odzivna. Rebuild v ozadju uporabi, ko želiš osvežiti Pareto-kompromisni izbor za trenutno filtriran nabor.

Trypanothione reductase (TryR / TR) · T18

Trypanosoma brucei PDB 6RB5

Why selected: Genetically and chemically validated antiparasitic target with multiple ligandable pockets beyond the canonical cofactor site.

Targets

each capped at 50 ligands

Best-pose candidates

987

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

T18

Native Front 1: 5

50 / 987 shortlisted

Best: Z275022726 · score 61.2

Pareto layers observed: 18

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
T18 T18	1	1 Front 1 (non-dominated)	D Reject / artefact	Z275022726 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 333.4 · logP 3.39 · TPSA 97.9	61.2	0.75	1.8257	-0.9334	0	22.28	333.4	3.39	97.9	3.107	0.44	0.56	0.39	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 1 clash; 5 protein contact clashes; high strain Δ 22.3
T18 T18	2	1 Front 1 (non-dominated)	D Reject / artefact	Z57198680 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 255.3 · logP 0.95 · TPSA 88.3	54.8	0.83	2.5476	-1.3350	0	18.84	255.3	0.95	88.3	3.080	0.58	0.43	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes; moderate strain Δ 18.8
T18 T18	3	1 Front 1 (non-dominated)	C Suspicious	TC493 well-buried hydrophobics recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 442.7 · logP 3.31 · TPSA 43.1	49.4	0.54	3.4924	-0.6595	2	18.43	442.7	3.31	43.1	5.970	0.47	0.59	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 18.4
T18 T18	4	1 Front 1 (non-dominated)	D Reject / artefact	KB_chagas_114 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 412.9 · logP 4.11 · TPSA 76.1	50.3	0.78	1.2849	-0.8645	0	14.78	412.9	4.11	76.1	2.204	0.19	0.46	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 3 protein contact clashes; moderate strain Δ 14.8
T18 T18	5	1 Front 1 (non-dominated)	D Reject / artefact	KB_Leish_47 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.8 · logP 3.36 · TPSA 87.6	49.5	0.56	4.0012	-0.8061	0	11.95	337.8	3.36	87.6	2.664	0.41	0.51	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes
T18 T18	6	2 Front 2	D Reject / artefact	OHD_TC1_154 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 393.8 · logP 1.81 · TPSA 100.6	55.0	0.68	2.6236	-0.8283	0	16.27	393.8	1.81	100.6	3.697	0.55	0.69	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; moderate strain Δ 16.3
T18 T18	7	2 Front 2	D Reject / artefact	TC271 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 297.3 · logP 2.30 · TPSA 91.4	53.7	0.77	1.5751	-0.9401	1	17.56	297.3	2.30	91.4	2.229	0.52	0.49	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; moderate strain Δ 17.6
T18 T18	8	2 Front 2	D Reject / artefact	OHD_Leishmania_68 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.4 · logP 4.20 · TPSA 68.2	51.7	0.68	2.4562	-0.8549	0	20.50	344.4	4.20	68.2	3.409	0.59	0.39	0.87	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 2 protein contact clashes; high strain Δ 20.5
T18 T18	9	2 Front 2	D Reject / artefact	OHD_Leishmania_467 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 333.5 · logP 2.44 · TPSA 35.2	50.8	0.64	2.8480	-0.8308	0	6.57	333.5	2.44	35.2	3.487	0.44	0.51	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T18 T18	10	2 Front 2	D Reject / artefact	KB_chagas_112 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.4 · logP 2.17 · TPSA 36.4	50.1	0.72	2.6237	-0.9328	0	30.47	321.4	2.17	36.4	3.720	0.44	0.44	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 30.5
T18 T18	11	2 Front 2	D Reject / artefact	KB_HAT_114 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 406.5 · logP 4.37 · TPSA 98.7	49.7	0.67	2.6333	-0.6380	1	26.24	406.5	4.37	98.7	2.876	0.19	0.85	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; high strain Δ 26.2
T18 T18	12	2 Front 2	D Reject / artefact	NMT-TY0842 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 249.3 · logP 0.89 · TPSA 88.3	51.0	0.70	3.9985	-1.2784	0	24.77	249.3	0.89	88.3	2.808	0.58	0.43	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 24.8
T18 T18	13	2 Front 2	D Reject / artefact	Z30000990 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 489.6 · logP 3.21 · TPSA 106.4	41.4	0.29	7.0467	-0.6092	0	12.24	489.6	3.21	106.4	2.318	0.26	0.70	0.45	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 15 protein contact clashes; moderate strain Δ 12.2
T18 T18	14	2 Front 2	D Reject / artefact	TC458 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 453.6 · logP 4.18 · TPSA 80.4	39.9	0.30	6.7567	-0.6763	2	21.66	453.6	4.18	80.4	5.318	0.33	0.57	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 10 clashes; 16 protein contact clashes; high strain Δ 21.7
T18 T18	15	3 Front 3	D Reject / artefact	KB_chagas_152 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 290.8 · logP 2.17 · TPSA 48.2	52.9	0.68	1.1079	-0.6807	1	18.55	290.8	2.17	48.2	3.706	0.59	0.66	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 1 protein contact clash; moderate strain Δ 18.6
T18 T18	16	3 Front 3	D Reject / artefact	KB_chagas_183 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 339.4 · logP 3.11 · TPSA 76.3	49.9	0.62	3.1635	-0.8111	0	13.37	339.4	3.11	76.3	4.012	0.41	0.59	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 13.4
T18 T18	17	3 Front 3	D Reject / artefact	TC409 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 366.5 · logP 2.92 · TPSA 91.7	50.4	0.68	2.1752	-0.8371	0	16.38	366.5	2.92	91.7	3.323	0.41	0.57	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; moderate strain Δ 16.4
T18 T18	18	3 Front 3	D Reject / artefact	Z104472628 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 278.3 · logP 0.90 · TPSA 101.2	51.1	0.71	3.5665	-1.1879	0	25.60	278.3	0.90	101.2	2.909	0.58	0.43	0.80	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 25.6
T18 T18	19	3 Front 3	D Reject / artefact	NMT-TY0705 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 304.4 · logP 2.00 · TPSA 89.3	46.3	0.67	3.2274	-1.0163	1	10.97	304.4	2.00	89.3	1.820	0.38	0.43	0.85	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
T18 T18	20	4 Front 4	D Reject / artefact	ulfkktlib_1496 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 317.4 · logP -1.08 · TPSA 79.0	57.1	0.71	2.1517	-0.9133	1	28.60	317.4	-1.08	79.0	3.532	0.87	0.63	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 28.6
T18 T18	21	4 Front 4	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	50.5	0.59	3.1887	-0.7415	0	14.03	377.4	3.39	91.9	2.005	0.41	0.56	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 14.0
T18 T18	22	4 Front 4	D Reject / artefact	NMT-TY0563 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 355.4 · logP 0.77 · TPSA 149.9	51.8	0.66	3.0589	-0.9396	0	25.47	355.4	0.77	149.9	2.478	0.51	0.52	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 25.5
T18 T18	23	4 Front 4	D Reject / artefact	Z104472626 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 250.3 · logP 0.28 · TPSA 101.2	52.8	0.70	3.8663	-1.2608	0	27.61	250.3	0.28	101.2	2.893	0.70	0.43	0.75	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 27.6
T18 T18	24	4 Front 4	D Reject / artefact	Z56854609 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 360.8 · logP 5.64 · TPSA 49.8	43.8	0.53	3.8396	-0.7390	0	12.63	360.8	5.64	49.8	1.874	0.03	0.69	0.48	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 12.6
T18 T18	25	4 Front 4	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	47.0	0.62	1.8435	-0.6905	1	10.21	319.4	2.43	46.0	4.228	0.44	0.57	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes
T18 T18	26	4 Front 4	D Reject / artefact	KB_chagas_64 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 418.5 · logP 3.13 · TPSA 77.3	44.2	0.41	5.3300	-0.6841	1	12.18	418.5	3.13	77.3	2.114	0.37	0.70	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 12 protein contact clashes; moderate strain Δ 12.2
T18 T18	27	4 Front 4	D Reject / artefact	KB_chagas_214 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 414.4 · logP 2.98 · TPSA 80.0	43.1	0.53	3.6179	-0.6742	1	11.95	414.4	2.98	80.0	3.544	0.26	0.63	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T18 T18	28	4 Front 4	D Reject / artefact	ulfkktlib_2994 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 400.5 · logP 4.80 · TPSA 64.4	36.8	0.59	2.9651	-0.6703	2	14.01	400.5	4.80	64.4	3.623	0.00	0.69	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 14.0
T18 T18	29	5 Front 5	D Reject / artefact	Z130192198 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.4 · logP 1.63 · TPSA 51.5	50.8	0.56	3.0535	-0.7095	0	17.15	338.4	1.63	51.5	3.192	0.61	0.51	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 17.2
T18 T18	30	5 Front 5	D Reject / artefact	KB_chagas_173 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 423.5 · logP 1.39 · TPSA 63.9	49.0	0.52	3.8754	-0.6670	0	19.87	423.5	1.39	63.9	3.928	0.64	0.47	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 19.9
T18 T18	31	5 Front 5	D Reject / artefact	Z56811143 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 423.9 · logP 3.53 · TPSA 75.3	48.8	0.57	3.3275	-0.7292	0	19.41	423.9	3.53	75.3	2.288	0.37	0.59	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 19.4
T18 T18	32	5 Front 5	D Reject / artefact	OHD_TB2021_104 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.5 · logP 4.22 · TPSA 41.5	46.9	0.61	2.8064	-0.8292	1	15.32	325.5	4.22	41.5	2.336	0.44	0.49	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 15.3
T18 T18	33	5 Front 5	D Reject / artefact	KB_chagas_34 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 433.5 · logP 1.79 · TPSA 56.2	46.8	0.56	3.4575	-0.6988	2	13.37	433.5	1.79	56.2	4.590	0.61	0.63	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 13.4
T18 T18	34	5 Front 5	D Reject / artefact	Z56774554 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 426.5 · logP 3.61 · TPSA 94.5	44.7	0.38	5.7946	-0.6975	0	14.90	426.5	3.61	94.5	3.925	0.52	0.61	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 17 clashes; 9 protein contact clashes; moderate strain Δ 14.9
T18 T18	35	5 Front 5	D Reject / artefact	Z1954804578 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 264.3 · logP 0.59 · TPSA 101.2	49.1	0.65	4.2402	-1.1896	0	27.62	264.3	0.59	101.2	2.925	0.58	0.43	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 27.6
T18 T18	36	5 Front 5	D Reject / artefact	Z57159620 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 345.4 · logP 4.54 · TPSA 51.1	45.2	0.45	4.8964	-0.7472	1	12.29	345.4	4.54	51.1	2.787	0.37	0.77	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 7 protein contact clashes; moderate strain Δ 12.3
T18 T18	37	5 Front 5	D Reject / artefact	ulfkktlib_1655 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 449.5 · logP 3.99 · TPSA 88.1	42.3	0.28	6.0596	-0.5243	0	16.09	449.5	3.99	88.1	2.826	0.37	0.73	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 18 clashes; 9 protein contact clashes; moderate strain Δ 16.1
T18 T18	38	5 Front 5	D Reject / artefact	Z18770259 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 363.5 · logP 5.92 · TPSA 20.3	39.3	0.57	3.6870	-0.8319	2	18.73	363.5	5.92	20.3	2.124	0.03	0.69	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes; moderate strain Δ 18.7
T18 T18	39	5 Front 5	D Reject / artefact	KB_HAT_38 well-buried hydrophobics, 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	39.7	0.45	4.6031	-0.6668	1	13.62	411.5	4.43	76.4	2.061	0.15	0.57	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 13.6
T18 T18	40	6 Front 6	D Reject / artefact	KB_chagas_164 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.4 · logP 1.85 · TPSA 108.1	50.0	0.62	3.2898	-0.9138	0	26.23	338.4	1.85	108.1	3.506	0.55	0.56	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 26.2
T18 T18	41	6 Front 6	D Reject / artefact	Z1530532754 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 404.0 · logP 3.94 · TPSA 30.0	47.1	0.53	3.8961	-0.7673	0	15.09	404.0	3.94	30.0	2.279	0.41	0.51	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 5 protein contact clashes; moderate strain Δ 15.1
T18 T18	42	6 Front 6	D Reject / artefact	Z266764884 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 322.4 · logP 3.11 · TPSA 79.9	46.5	0.53	3.3989	-0.7316	0	21.50	322.4	3.11	79.9	2.104	0.41	0.46	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 21.5
T18 T18	43	6 Front 6	D Reject / artefact	MK151 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 409.5 · logP 3.80 · TPSA 100.6	44.4	0.59	3.3705	-0.7905	2	25.07	409.5	3.80	100.6	3.511	0.49	0.61	0.57	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 25.1
T18 T18	44	6 Front 6	D Reject / artefact	KB_Leish_32 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 466.6 · logP 2.53 · TPSA 88.9	41.1	0.40	4.8357	-0.5806	1	16.40	466.6	2.53	88.9	3.054	0.37	0.57	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 6 protein contact clashes; moderate strain Δ 16.4
T18 T18	45	6 Front 6	D Reject / artefact	KB_Leish_36 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.5 · logP 2.08 · TPSA 108.1	42.7	0.55	3.8317	-0.7922	2	17.62	350.5	2.08	108.1	3.977	0.41	0.59	0.75	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 17.6
T18 T18	46	6 Front 6	D Reject / artefact	KB_chagas_188 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 422.5 · logP 4.60 · TPSA 71.3	38.4	0.51	3.3031	-0.6057	3	13.22	422.5	4.60	71.3	2.798	0.15	0.77	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; moderate strain Δ 13.2
T18 T18	47	7 Front 7	D Reject / artefact	Z33598736 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 386.5 · logP 3.47 · TPSA 75.3	47.5	0.50	3.9784	-0.6890	0	23.31	386.5	3.47	75.3	1.928	0.41	0.57	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 23.3
T18 T18	48	7 Front 7	D Reject / artefact	Z46033738 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 292.3 · logP 3.93 · TPSA 57.5	47.0	0.48	3.7775	-0.7445	1	10.12	292.3	3.93	57.5	2.282	0.59	0.54	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 9 protein contact clashes
T18 T18	49	7 Front 7	D Reject / artefact	KB_HAT_169 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 425.5 · logP 3.31 · TPSA 108.1	47.4	0.51	3.6312	-0.6452	0	24.07	425.5	3.31	108.1	2.209	0.41	0.61	0.58	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 24.1
T18 T18	50	7 Front 7	D Reject / artefact	NMT-TY1020 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.3 · logP 0.30 · TPSA 119.7	47.7	0.55	5.0813	-1.0632	0	33.33	310.3	0.30	119.7	3.048	0.70	0.43	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 33.3

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.