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) · T15

Trypanosoma brucei PDB 9IFF

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

903

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

T15

Native Front 1: 6

50 / 903 shortlisted

Best: Z56789391 · score 57.7

Pareto layers observed: 12

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
T15 T15	1	1 Front 1 (non-dominated)	D Reject / artefact	Z56789391 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 328.3 · logP 2.78 · TPSA 102.2	57.7	0.76	2.8628	-0.8826	0	8.03	328.3	2.78	102.2	2.464	0.37	0.65	0.44	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T15 T15	2	1 Front 1 (non-dominated)	D Reject / artefact	NMT-TY0411 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 313.4 · logP 0.81 · TPSA 147.1	57.6	0.97	2.5139	-1.4207	0	22.12	313.4	0.81	147.1	2.829	0.45	0.65	0.42	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 22.1
T15 T15	3	1 Front 1 (non-dominated)	D Reject / artefact	Z56919973 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 336.3 · logP 3.37 · TPSA 37.0	54.2	0.87	2.8219	-1.2721	0	12.21	336.3	3.37	37.0	1.903	0.41	0.43	0.84	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 12.2
T15 T15	4	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_1541 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 329.4 · logP 3.29 · TPSA 57.8	53.6	0.77	3.8264	-0.8845	1	20.93	329.4	3.29	57.8	3.101	0.44	0.60	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 20.9
T15 T15	5	1 Front 1 (non-dominated)	D Reject / artefact	OSA_Lib_326 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.5 · logP 2.96 · TPSA 45.9	51.2	0.84	3.7123	-1.0255	0	13.97	362.5	2.96	45.9	5.010	0.41	0.51	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 9 protein contact clashes; moderate strain Δ 14.0
T15 T15	6	1 Front 1 (non-dominated)	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	55.9	0.90	2.8529	-1.2896	0	19.59	313.4	0.81	147.1	2.765	0.45	0.61	0.42	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; moderate strain Δ 19.6
T15 T15	7	2 Front 2	D Reject / artefact	NMT-TY0404 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 298.3 · logP 1.23 · TPSA 121.1	62.1	0.97	2.2294	-1.4435	0	22.34	298.3	1.23	121.1	2.525	0.58	0.65	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 22.3
T15 T15	8	2 Front 2	D Reject / artefact	Z2940609369 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 271.3 · logP 2.23 · TPSA 72.7	53.5	0.76	2.4267	-1.0545	1	7.68	271.3	2.23	72.7	2.818	0.55	0.49	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T15 T15	9	2 Front 2	C Suspicious	TC493 well-buried hydrophobics recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 441.7 · logP 4.73 · TPSA 41.9	51.6	0.68	4.0627	-0.6729	2	16.78	441.7	4.73	41.9	5.106	0.21	0.61	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 16.8
T15 T15	10	2 Front 2	D Reject / artefact	ulfkktlib_3783 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 414.5 · logP 3.55 · TPSA 69.3	51.2	0.67	2.7723	-0.6964	1	10.31	414.5	3.55	69.3	2.892	0.44	0.61	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes
T15 T15	11	2 Front 2	D Reject / artefact	OSA_Lib_293 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 377.5 · logP 1.89 · TPSA 42.8	50.9	0.65	3.1053	-0.6884	0	12.12	377.5	1.89	42.8	4.997	0.61	0.43	0.86	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 12.1
T15 T15	12	2 Front 2	D Reject / artefact	OSA_Lib_63 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 390.4 · logP 3.90 · TPSA 16.5	49.9	0.74	2.2833	-0.8574	1	14.29	390.4	3.90	16.5	4.721	0.47	0.49	0.81	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 14.3
T15 T15	13	2 Front 2	D Reject / artefact	OSA_Lib_27 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 417.4 · logP 3.41 · TPSA 21.1	49.9	0.75	2.4839	-0.8881	0	14.42	417.4	3.41	21.1	5.484	0.47	0.48	0.76	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 14.4
T15 T15	14	2 Front 2	D Reject / artefact	OSA_Lib_335 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 347.5 · logP 3.13 · TPSA 16.5	50.7	0.72	2.9020	-0.8270	0	13.47	347.5	3.13	16.5	4.977	0.47	0.51	0.87	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 13.5
T15 T15	15	2 Front 2	D Reject / artefact	OHD_ACDS_31 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 462.2 · logP 4.57 · TPSA 37.5	43.1	0.77	3.5807	-0.9885	3	7.19	462.2	4.57	37.5	3.101	0.04	0.59	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 10 protein contact clashes
T15 T15	16	2 Front 2	D Reject / artefact	OSA_Lib_7 strong docking reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.6 · logP 2.05 · TPSA 8.9	46.1	0.78	2.0764	-0.9100	4	13.87	362.6	2.05	8.9	5.698	0.47	0.57	0.83	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 13.9
T15 T15	17	2 Front 2	D Reject / artefact	OSA_Lib_144 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 417.4 · logP 3.41 · TPSA 21.1	49.2	0.68	2.5527	-0.7222	0	13.14	417.4	3.41	21.1	5.791	0.47	0.54	0.76	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 13.1
T15 T15	18	2 Front 2	D Reject / artefact	OSA_Lib_288 strong docking reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.6 · logP 2.49 · TPSA 21.1	44.4	0.78	3.1121	-0.9202	5	13.32	362.6	2.49	21.1	5.404	0.47	0.51	0.84	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 13.3
T15 T15	19	2 Front 2	D Reject / artefact	OSA_Lib_354 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 500.3 · logP 6.15 · TPSA 24.7	38.7	0.74	4.2762	-0.7630	6	15.86	500.3	6.15	24.7	5.235	0.00	0.88	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 5 protein contact clashes; moderate strain Δ 15.9
T15 T15	20	3 Front 3	D Reject / artefact	Z26395442 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 2.85 · TPSA 65.1	54.1	0.79	1.3181	-1.0965	0	17.10	280.3	2.85	65.1	1.803	0.55	0.43	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 1 protein contact clash; moderate strain Δ 17.1
T15 T15	21	3 Front 3	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	53.2	0.71	5.2454	-0.8033	0	17.25	425.5	3.31	108.1	2.209	0.41	0.63	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 11 protein contact clashes; moderate strain Δ 17.3
T15 T15	22	3 Front 3	D Reject / artefact	Z235511374 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 331.4 · logP 3.44 · TPSA 75.1	52.2	0.75	4.5656	-0.9705	1	18.33	331.4	3.44	75.1	2.294	0.41	0.57	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 11 protein contact clashes; moderate strain Δ 18.3
T15 T15	23	3 Front 3	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	54.7	0.82	2.6481	-1.1942	0	19.29	280.3	0.02	150.0	2.318	0.57	0.61	0.58	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; moderate strain Δ 19.3
T15 T15	24	3 Front 3	D Reject / artefact	KB_HAT_83 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.4 · logP 0.72 · TPSA 103.1	51.6	0.83	2.4703	-1.0901	2	24.06	325.4	0.72	103.1	3.918	0.58	0.57	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes; high strain Δ 24.1
T15 T15	25	3 Front 3	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	54.2	0.87	3.0443	-1.2878	0	23.45	281.3	-0.26	144.0	2.509	0.57	0.49	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 23.4
T15 T15	26	3 Front 3	D Reject / artefact	Z25399134 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.4 · logP 3.20 · TPSA 70.7	51.8	0.81	3.8206	-1.0696	1	27.73	310.4	3.20	70.7	2.071	0.44	0.49	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 27.7
T15 T15	27	3 Front 3	D Reject / artefact	OHD_TB2022_44 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 335.2 · logP 3.13 · TPSA 91.1	49.3	0.79	3.1956	-1.1013	1	16.58	335.2	3.13	91.1	3.002	0.41	0.48	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 6 protein contact clashes; moderate strain Δ 16.6
T15 T15	28	3 Front 3	D Reject / artefact	Z28597610 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 336.4 · logP 4.64 · TPSA 51.2	49.9	0.76	4.6653	-0.9964	1	14.25	336.4	4.64	51.2	2.275	0.37	0.48	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 14.2
T15 T15	29	3 Front 3	D Reject / artefact	MK29 strong docking, well-buried hydrophobics, 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	49.7	0.77	3.4533	-1.0229	3	13.40	342.4	4.31	69.9	2.737	0.59	0.48	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 13.4
T15 T15	30	3 Front 3	D Reject / artefact	KB_chagas_68 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.4 · logP 2.12 · TPSA 60.4	48.9	0.73	4.2747	-0.9219	2	10.54	350.4	2.12	60.4	3.596	0.44	0.52	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 9 protein contact clashes
T15 T15	31	3 Front 3	D Reject / artefact	Z29395256 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.4 · logP 3.79 · TPSA 57.8	49.1	0.82	3.4784	-1.0657	3	27.35	325.4	3.79	57.8	2.481	0.44	0.55	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 27.4
T15 T15	32	3 Front 3	D Reject / artefact	NMT-TY0622 strong docking, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 381.5 · logP 1.77 · TPSA 144.0	44.1	0.89	4.0267	-1.1660	5	32.81	381.5	1.77	144.0	2.703	0.39	0.61	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 32.8
T15 T15	33	3 Front 3	D Reject / artefact	OSA_Lib_104 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 361.6 · logP 3.52 · TPSA 16.5	51.5	0.71	3.2256	-0.7926	0	15.73	361.6	3.52	16.5	4.938	0.47	0.59	0.86	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 15.7
T15 T15	34	3 Front 3	D Reject / artefact	OSA_Lib_150 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 348.5 · logP 2.10 · TPSA 21.1	48.9	0.67	2.2919	-0.7327	0	13.32	348.5	2.10	21.1	5.768	0.47	0.54	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 13.3
T15 T15	35	3 Front 3	D Reject / artefact	OSA_Lib_399 strong docking reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 376.6 · logP 3.93 · TPSA 24.7	42.6	0.75	3.5264	-0.8410	6	15.53	376.6	3.93	24.7	5.156	0.47	0.51	0.83	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 15.5
T15 T15	36	3 Front 3	D Reject / artefact	OSA_Lib_174 strong docking reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 375.5 · logP 3.04 · TPSA 33.5	44.9	0.76	3.5171	-0.8918	5	12.56	375.5	3.04	33.5	4.957	0.47	0.57	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 12.6
T15 T15	37	3 Front 3	D Reject / artefact	TC485 Hydrophobic burial looks adequate: 14% exposed (4/29 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 480.7 · logP 4.75 · TPSA 63.4	43.2	0.66	4.4765	-0.6481	4	20.56	480.7	4.75	63.4	5.335	0.04	0.63	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 20.6
T15 T15	38	4 Front 4	D Reject / artefact	Z56773904 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 328.4 · logP 3.96 · TPSA 59.3	50.1	0.74	4.6705	-0.9368	1	22.72	328.4	3.96	59.3	3.471	0.44	0.65	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 22.7
T15 T15	39	4 Front 4	D Reject / artefact	NMT-TY0581 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 -0.56 · TPSA 164.2	54.0	0.86	3.8875	-1.2560	0	32.43	297.3	-0.56	164.2	2.625	0.62	0.61	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 32.4
T15 T15	40	4 Front 4	D Reject / artefact	Z24862078 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 351.5 · logP 4.28 · TPSA 46.9	47.6	0.72	4.9752	-0.9276	2	13.10	351.5	4.28	46.9	1.924	0.25	0.61	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 12 protein contact clashes; moderate strain Δ 13.1
T15 T15	41	4 Front 4	D Reject / artefact	OSA_Lib_289 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 364.5 · logP 1.34 · TPSA 30.3	51.8	0.65	3.1897	-0.6915	0	14.18	364.5	1.34	30.3	5.752	0.67	0.54	0.85	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 14.2
T15 T15	42	4 Front 4	D Reject / artefact	OSA_Lib_233 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 376.6 · logP 2.28 · TPSA 19.7	49.3	0.69	3.4558	-0.7607	1	15.18	376.6	2.28	19.7	4.951	0.47	0.59	0.86	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 15.2
T15 T15	43	4 Front 4	D Reject / artefact	Z29395300 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 2.58 · TPSA 83.6	48.2	0.80	2.7534	-1.0329	2	28.54	327.4	2.58	83.6	2.843	0.41	0.55	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes; high strain Δ 28.5
T15 T15	44	4 Front 4	D Reject / artefact	OSA_Lib_211 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 417.4 · logP 4.45 · TPSA 24.7	47.1	0.70	3.9471	-0.7988	0	14.43	417.4	4.45	24.7	5.129	0.21	0.68	0.76	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 14.4
T15 T15	45	4 Front 4	D Reject / artefact	OSA_Lib_160 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 382.0 · logP 4.03 · TPSA 19.9	47.5	0.69	2.3886	-0.7603	0	15.11	382.0	4.03	19.9	4.929	0.29	0.61	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 15.1
T15 T15	46	5 Front 5	D Reject / artefact	OHD_MV-35 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 385.9 · logP 0.85 · TPSA 108.3	55.3	0.74	5.7342	-0.8984	1	31.64	385.9	0.85	108.3	2.936	0.61	0.91	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 31.6
T15 T15	47	5 Front 5	D Reject / artefact	OHD_TbNat_137 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 374.4 · logP 1.99 · TPSA 102.3	50.6	0.59	3.8416	-0.5972	1	14.86	374.4	1.99	102.3	4.146	0.55	0.74	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 14.9
T15 T15	48	5 Front 5	D Reject / artefact	OHD_TB2021_37 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 380.9 · logP 3.65 · TPSA 33.9	50.1	0.70	3.2380	-0.8217	0	20.35	380.9	3.65	33.9	3.546	0.44	0.61	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 20.4
T15 T15	49	5 Front 5	D Reject / artefact	NMT-TY0563 strong docking, 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	50.6	0.83	3.5662	-1.1943	0	39.41	355.4	0.77	149.9	2.478	0.51	0.61	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 39.4
T15 T15	50	6 Front 6	D Reject / artefact	Z226217786 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 380.4 · logP 0.43 · TPSA 101.5	54.9	0.70	4.8193	-0.7927	0	26.02	380.4	0.43	101.5	3.146	0.73	0.57	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 26.0

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.