Ligand prioritization

Experiment

Target

Include excluded

50 shortlisted rows 1 targets

Priority cache is ready

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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

T18

Native Front 1: 5

50 / 987 shortlisted

Best: KB_chagas_152 · score 61.2

Pareto layers observed: 18

Target	Rank	Pareto	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)	Z275022726 well-buried hydrophobics, reasonable synthesis profile 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)	Z57198680 strong docking, well-buried hydrophobics, reasonable synthesis profile 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)	KB_chagas_114 strong docking, well-buried hydrophobics, reasonable synthesis profile 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	4	1 Front 1 (non-dominated)	KB_Leish_47 well-buried hydrophobics, reasonable synthesis profile 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	5	1 Front 1 (non-dominated)	TC493 well-buried hydrophobics 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	6	2 Front 2	OHD_TC1_154 well-buried hydrophobics, native-like contacts 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	TC271 strong docking, well-buried hydrophobics, reasonable synthesis profile 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	OHD_Leishmania_68 well-buried hydrophobics 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	NMT-TY0842 well-buried hydrophobics, reasonable synthesis profile 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	10	2 Front 2	OHD_Leishmania_467 well-buried hydrophobics 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	11	2 Front 2	KB_chagas_112 well-buried hydrophobics 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	12	2 Front 2	KB_HAT_114 well-buried hydrophobics, native-like contacts, reasonable synthesis profile 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	13	2 Front 2	Z30000990 well-buried hydrophobics, native-like contacts, reasonable synthesis profile 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	TC458 well-buried hydrophobics 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	KB_chagas_152 well-buried hydrophobics, native-like contacts 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	Z104472628 well-buried hydrophobics, reasonable synthesis profile 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	17	3 Front 3	TC409 well-buried hydrophobics 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	KB_chagas_183 well-buried hydrophobics 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	19	3 Front 3	NMT-TY0705 well-buried hydrophobics, reasonable synthesis profile 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	ulfkktlib_1496 well-buried hydrophobics, clean safety profile 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	Z104472626 well-buried hydrophobics, reasonable synthesis profile 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	22	4 Front 4	NMT-TY0563 well-buried hydrophobics, reasonable synthesis profile 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	Z108563960 well-buried hydrophobics, reasonable synthesis profile 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	24	4 Front 4	OHD_Leishmania_466 well-buried hydrophobics 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	25	4 Front 4	KB_chagas_64 well-buried hydrophobics, native-like contacts, reasonable synthesis profile 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	26	4 Front 4	Z56854609 well-buried hydrophobics, native-like contacts, reasonable synthesis profile 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	27	4 Front 4	KB_chagas_214 well-buried hydrophobics 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	ulfkktlib_2994 well-buried hydrophobics, native-like contacts 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	Z130192198 well-buried hydrophobics, reasonable synthesis profile 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	Z1954804578 well-buried hydrophobics, reasonable synthesis profile 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	31	5 Front 5	KB_chagas_173 well-buried hydrophobics 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	32	5 Front 5	Z56811143 well-buried hydrophobics, reasonable synthesis profile 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	33	5 Front 5	OHD_TB2021_104 well-buried hydrophobics, reasonable synthesis profile 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	34	5 Front 5	KB_chagas_34 well-buried hydrophobics 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	35	5 Front 5	Z57159620 well-buried hydrophobics, native-like contacts, reasonable synthesis profile 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	36	5 Front 5	Z56774554 well-buried hydrophobics 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	37	5 Front 5	ulfkktlib_1655 well-buried hydrophobics, native-like contacts, reasonable synthesis profile 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	KB_HAT_38 well-buried hydrophobics, reasonable synthesis profile 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	39	5 Front 5	Z18770259 well-buried hydrophobics, native-like contacts, reasonable synthesis profile 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	40	6 Front 6	KB_chagas_164 well-buried hydrophobics 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	Z1530532754 well-buried hydrophobics, reasonable synthesis profile 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	Z266764884 well-buried hydrophobics, reasonable synthesis profile 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	MK151 well-buried hydrophobics 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	KB_Leish_36 well-buried hydrophobics 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	45	6 Front 6	KB_Leish_32 well-buried hydrophobics, reasonable synthesis profile 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	46	6 Front 6	KB_chagas_188 native-like contacts, reasonable synthesis profile 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	6 Front 6	OSA_Lib_183 native-like contacts MW 502.7 · logP 1.88 · TPSA 44.6	26.1	0.34	4.3112	-0.3620	8	18.04	502.7	1.88	44.6	5.472	0.58	0.69	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 3 protein contact clashes; moderate strain Δ 18.0
T18 T18	48	7 Front 7	NMT-TY1020 well-buried hydrophobics, reasonable synthesis profile 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
T18 T18	49	7 Front 7	Z33598736 well-buried hydrophobics, reasonable synthesis profile 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	50	7 Front 7	KB_HAT_169 well-buried hydrophobics, reasonable synthesis profile 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

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

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. 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.

6. 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.

7. 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.

8. 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.

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.