Ligand prioritization

Experiment

Target

Include excluded

50 shortlisted rows 1 targets

Priority cache is ready

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Trypanothione reductase (TryR / TR) · T20

Trypanosoma brucei PDB 9IFH

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

T20

Native Front 1: 9

50 / 987 shortlisted

Best: OHD_TB2021_1 · score 66.2

Pareto layers observed: 13

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
T20 T20	1	1 Front 1 (non-dominated)	TC345 strong docking, well-buried hydrophobics, native-like contacts MW 222.2 · logP -0.19 · TPSA 107.0	66.2	0.92	1.8496	-1.2639	0	13.76	222.2	-0.19	107.0	3.167	0.76	0.71	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; moderate strain Δ 13.8
T20 T20	2	1 Front 1 (non-dominated)	OHD_TB2021_30 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 303.3 · logP 1.26 · TPSA 105.2	60.0	0.69	2.9404	-0.8243	1	9.73	303.3	1.26	105.2	2.740	0.58	0.91	0.33	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes
T20 T20	3	1 Front 1 (non-dominated)	Z56763036 well-buried hydrophobics, native-like contacts MW 322.4 · logP 3.29 · TPSA 87.0	57.9	0.74	1.8745	-0.7558	1	14.58	322.4	3.29	87.0	3.616	0.55	0.87	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; moderate strain Δ 14.6
T20 T20	4	1 Front 1 (non-dominated)	OHD_ACDS_29 strong docking, well-buried hydrophobics, native-like contacts MW 326.4 · logP 2.77 · TPSA 106.8	55.7	0.80	2.6919	-1.0156	2	6.86	326.4	2.77	106.8	3.078	0.41	0.70	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 7 protein contact clashes
T20 T20	5	1 Front 1 (non-dominated)	KB_HAT_98 well-buried hydrophobics, native-like contacts MW 369.5 · logP 2.41 · TPSA 112.8	55.6	0.74	2.5020	-0.7666	0	18.54	369.5	2.41	112.8	3.684	0.41	0.78	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; moderate strain Δ 18.5
T20 T20	6	1 Front 1 (non-dominated)	OHD_TB2021_31 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 344.4 · logP 2.51 · TPSA 101.6	52.6	0.57	3.8816	-0.7220	1	9.08	344.4	2.51	101.6	2.494	0.37	0.85	0.34	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T20 T20	7	1 Front 1 (non-dominated)	TC131 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 345.4 · logP 5.53 · TPSA 41.5	49.2	0.61	3.3315	-0.7575	0	6.92	345.4	5.53	41.5	3.055	0.21	0.73	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 3 protein contact clashes
T20 T20	8	1 Front 1 (non-dominated)	KB_HAT_96 well-buried hydrophobics, native-like contacts MW 414.5 · logP 2.35 · TPSA 136.6	47.0	0.54	3.8549	-0.5808	4	12.69	414.5	2.35	136.6	3.562	0.34	0.81	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes; moderate strain Δ 12.7
T20 T20	9	1 Front 1 (non-dominated)	TC493 well-buried hydrophobics MW 441.7 · logP 4.73 · TPSA 41.9	41.3	0.45	4.3339	-0.5406	5	17.86	441.7	4.73	41.9	5.106	0.21	0.38	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 17.9
T20 T20	10	2 Front 2	Z2940609369 strong docking, well-buried hydrophobics, native-like contacts MW 271.3 · logP 2.23 · TPSA 72.7	58.5	0.75	2.0178	-0.9063	0	11.56	271.3	2.23	72.7	2.818	0.55	0.81	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes
T20 T20	11	2 Front 2	Z25747797 well-buried hydrophobics, native-like contacts MW 404.5 · logP 1.77 · TPSA 121.6	57.5	0.58	3.0716	-0.5716	2	26.56	404.5	1.77	121.6	3.696	0.55	0.68	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 3 clashes; 6 protein contact clashes; high strain Δ 26.6
T20 T20	12	2 Front 2	OHD_TB2021_100 well-buried hydrophobics, native-like contacts MW 292.8 · logP 0.74 · TPSA 79.1	55.0	0.65	3.2500	-0.8558	0	14.78	292.8	0.74	79.1	4.329	0.61	0.70	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; moderate strain Δ 14.8
T20 T20	13	2 Front 2	OHD_ACDS_25 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 344.2 · logP 5.05 · TPSA 57.6	54.1	0.70	2.5782	-0.8176	0	12.01	344.2	5.05	57.6	2.481	0.25	0.87	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 6 protein contact clashes; moderate strain Δ 12.0
T20 T20	14	2 Front 2	OHD_TB2021_1 well-buried hydrophobics, native-like contacts MW 352.3 · logP 3.44 · TPSA 41.8	51.1	0.71	1.6836	-0.7087	4	9.13	352.3	3.44	41.8	3.529	0.44	0.73	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes
T20 T20	15	3 Front 3	Z57176222 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 302.2 · logP 1.99 · TPSA 131.4	54.9	0.68	2.4223	-0.7703	0	13.40	302.2	1.99	131.4	2.545	0.45	0.71	0.43	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 13.4
T20 T20	16	3 Front 3	MK29 well-buried hydrophobics, reasonable synthesis profile MW 342.4 · logP 4.31 · TPSA 69.9	52.0	0.69	2.5793	-0.7928	4	15.57	342.4	4.31	69.9	2.737	0.59	0.61	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 15.6
T20 T20	17	3 Front 3	Z31232118 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 345.8 · logP 5.56 · TPSA 37.8	50.6	0.59	3.1229	-0.6966	0	8.88	345.8	5.56	37.8	1.820	0.21	0.85	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 3 protein contact clashes
T20 T20	18	3 Front 3	KB_Leish_168 well-buried hydrophobics, native-like contacts MW 372.5 · logP 2.76 · TPSA 101.0	49.8	0.60	3.3518	-0.7009	2	16.99	372.5	2.76	101.0	3.907	0.41	0.78	0.66	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 17.0
T20 T20	19	3 Front 3	OHD_Leishmania_324 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 412.4 · logP 6.27 · TPSA 51.9	46.2	0.67	2.4676	-0.7227	2	11.40	412.4	6.27	51.9	2.850	0.03	0.83	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 7 protein contact clashes
T20 T20	20	3 Front 3	Z59307873 well-buried hydrophobics, reasonable synthesis profile MW 433.9 · logP 3.68 · TPSA 82.6	46.1	0.52	3.9869	-0.6348	2	11.22	433.9	3.68	82.6	2.774	0.41	0.53	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T20 T20	21	3 Front 3	KB_Leish_102 39% of hydrophobic surface appears solvent-exposed (7/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability. MW 310.4 · logP 1.57 · TPSA 50.9	46.0	0.69	2.9889	-0.9000	7	16.48	310.4	1.57	50.9	4.564	0.61	0.43	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 7 protein contact clashes; moderate strain Δ 16.5
T20 T20	22	3 Front 3	Z29884022 reasonable synthesis profile MW 337.4 · logP 3.24 · TPSA 60.7	42.7	0.62	2.5936	-0.6426	10	12.49	337.4	3.24	60.7	2.718	0.44	0.53	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 12.5
T20 T20	23	4 Front 4	OHD_TC2_69 well-buried hydrophobics, native-like contacts, clean safety profile MW 283.3 · logP -2.26 · TPSA 112.2	55.6	0.65	3.1796	-0.9042	2	33.67	283.3	-2.26	112.2	4.898	0.87	0.87	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 33.7
T20 T20	24	4 Front 4	KB_chagas_164 well-buried hydrophobics, native-like contacts MW 338.4 · logP 1.85 · TPSA 108.1	51.6	0.59	4.1996	-0.8819	2	15.61	338.4	1.85	108.1	3.506	0.55	0.76	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 15.6
T20 T20	25	4 Front 4	Z31231479 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 340.4 · logP 4.64 · TPSA 67.8	50.5	0.55	3.4010	-0.6960	0	12.32	340.4	4.64	67.8	2.022	0.37	0.81	0.55	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 12.3
T20 T20	26	4 Front 4	ulfkktlib_1019 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 411.5 · logP 3.78 · TPSA 84.2	49.8	0.50	3.6627	-0.5615	1	16.06	411.5	3.78	84.2	2.191	0.41	0.83	0.45	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 16.1
T20 T20	27	4 Front 4	NMT-TY0411 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 313.4 · logP 0.81 · TPSA 147.1	49.4	0.62	4.1258	-0.9680	0	25.12	313.4	0.81	147.1	2.829	0.45	0.71	0.42	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 25.1
T20 T20	28	4 Front 4	Z44355105 well-buried hydrophobics, reasonable synthesis profile MW 344.4 · logP 3.20 · TPSA 62.7	48.3	0.61	3.6778	-0.8200	0	22.66	344.4	3.20	62.7	2.304	0.41	0.61	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 22.7
T20 T20	29	4 Front 4	Z1037335832 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 341.4 · logP 5.18 · TPSA 58.0	47.3	0.56	3.4333	-0.6787	2	12.97	341.4	5.18	58.0	2.443	0.25	0.78	0.54	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 13.0
T20 T20	30	4 Front 4	OSA_Lib_316 well-buried hydrophobics, native-like contacts MW 427.6 · logP 2.76 · TPSA 44.1	46.6	0.61	2.6633	-0.5636	3	18.25	427.6	2.76	44.1	5.217	0.44	0.70	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 18.2
T20 T20	31	4 Front 4	KB_Leish_1 well-buried hydrophobics, native-like contacts MW 464.4 · logP 3.89 · TPSA 63.0	46.3	0.55	3.8045	-0.6420	0	19.48	464.4	3.89	63.0	4.256	0.33	0.70	0.63	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 19.5
T20 T20	32	4 Front 4	Z223755400 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 381.4 · logP 4.43 · TPSA 88.6	44.3	0.51	4.3181	-0.6539	2	15.31	381.4	4.43	88.6	2.756	0.15	0.81	0.40	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 5 protein contact clashes; moderate strain Δ 15.3
T20 T20	33	5 Front 5	Z56891526 well-buried hydrophobics, native-like contacts, clean safety profile MW 280.3 · logP -0.53 · TPSA 92.0	55.2	0.62	2.7666	-0.8002	1	28.69	280.3	-0.53	92.0	3.788	0.78	0.91	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 28.7
T20 T20	34	5 Front 5	OHD_Leishmania_116 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 323.4 · logP 1.95 · TPSA 62.5	52.2	0.60	3.1688	-0.7195	2	22.29	323.4	1.95	62.5	2.868	0.55	0.78	0.61	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 22.3
T20 T20	35	5 Front 5	OHD_TB2019_3 well-buried hydrophobics, native-like contacts MW 469.4 · logP 1.84 · TPSA 82.6	52.0	0.52	3.7709	-0.6561	0	14.67	469.4	1.84	82.6	3.668	0.58	0.83	0.36	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 14.7
T20 T20	36	5 Front 5	KB_HAT_116 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 418.3 · logP 2.94 · TPSA 99.2	50.9	0.52	4.1070	-0.6663	0	25.23	418.3	2.94	99.2	2.795	0.41	0.91	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 25.2
T20 T20	37	5 Front 5	OHD_TC1_151 well-buried hydrophobics, native-like contacts MW 393.8 · logP 1.81 · TPSA 100.6	50.8	0.58	3.7445	-0.7742	0	26.75	393.8	1.81	100.6	3.681	0.55	0.74	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 26.8
T20 T20	38	5 Front 5	KB_HAT_30 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 357.4 · logP 2.05 · TPSA 105.8	50.0	0.53	3.7946	-0.6877	2	15.04	357.4	2.05	105.8	2.088	0.44	0.81	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 15.0
T20 T20	39	5 Front 5	ulfkktlib_2067 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 354.4 · logP 2.54 · TPSA 96.9	49.7	0.55	3.5174	-0.6946	2	15.71	354.4	2.54	96.9	2.955	0.44	0.83	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 15.7
T20 T20	40	5 Front 5	NMT-TY0622 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 381.5 · logP 1.77 · TPSA 144.0	47.5	0.55	4.6447	-0.8592	0	30.50	381.5	1.77	144.0	2.703	0.39	0.85	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 30.5
T20 T20	41	5 Front 5	OHD_Leishmania_376 well-buried hydrophobics, native-like contacts MW 349.4 · logP 2.66 · TPSA 106.8	47.1	0.48	4.7688	-0.7193	2	15.25	349.4	2.66	106.8	3.285	0.41	0.76	0.75	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 15.2
T20 T20	42	5 Front 5	OSA_Lib_303 well-buried hydrophobics, native-like contacts MW 398.6 · logP 3.42 · TPSA 29.4	46.3	0.52	2.9399	-0.4723	2	16.07	398.6	3.42	29.4	4.902	0.44	0.76	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; moderate strain Δ 16.1
T20 T20	43	5 Front 5	Z48856699 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 386.5 · logP 5.51 · TPSA 66.9	42.7	0.52	3.6442	-0.6440	0	17.42	386.5	5.51	66.9	2.100	0.03	0.74	0.47	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 17.4
T20 T20	44	5 Front 5	OSA_Lib_280 native-like contacts MW 433.7 · logP 2.67 · TPSA 24.3	41.5	0.55	2.9092	-0.5149	6	18.40	433.7	2.67	24.3	5.586	0.44	0.66	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes; moderate strain Δ 18.4
T20 T20	45	5 Front 5	Z56857258 native-like contacts MW 461.5 · logP 5.13 · TPSA 103.5	39.0	0.58	2.6814	-0.5316	7	14.02	461.5	5.13	103.5	3.434	0.00	0.91	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; moderate strain Δ 14.0
T20 T20	46	5 Front 5	Z56793767 well-buried hydrophobics, native-like contacts, reasonable synthesis profile MW 378.4 · logP 4.55 · TPSA 66.9	37.8	0.25	5.9560	-0.5305	0	16.41	378.4	4.55	66.9	2.846	0.18	0.78	0.55	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 16.4
T20 T20	47	5 Front 5	OHD_TbNat_70 native-like contacts MW 488.7 · logP 5.18 · TPSA 98.0	37.6	0.53	3.3688	-0.5476	13	27.55	488.7	5.18	98.0	5.044	0.15	0.70	0.38	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 27.6
T20 T20	48	5 Front 5	TC179 native-like contacts MW 445.6 · logP 6.46 · TPSA 63.3	37.3	0.51	3.7371	-0.5420	10	15.68	445.6	6.46	63.3	4.262	0.17	0.91	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; moderate strain Δ 15.7
T20 T20	49	5 Front 5	KB_chagas_72 native-like contacts, reasonable synthesis profile MW 472.6 · logP 5.15 · TPSA 80.2	36.9	0.52	3.9749	-0.5846	6	19.16	472.6	5.15	80.2	2.853	0.00	0.73	0.53	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 19.2
T20 T20	50	5 Front 5	Z56791278 reasonable synthesis profile MW 383.5 · logP 4.54 · TPSA 54.0	33.5	0.54	3.0057	-0.5505	10	16.35	383.5	4.54	54.0	2.346	0.12	0.61	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 16.4

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.