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.

Bifunctional dihydrofolate reductase-thymidylate synthase (DHFR-TS) · T09

likely Leishmania major / Leishmania sp. homology model PDB 3CL9-template

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

Targets

each capped at 50 ligands

Best-pose candidates

1030

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

T09

Native Front 1: 7

50 / 1030 shortlisted

Best: NMT-TY0169 · score 63.2

Pareto layers observed: 19

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
T09 T09	1	1 Front 1 (non-dominated)	D Reject / artefact	NMT-TY0169 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 248.3 · logP 1.12 · TPSA 89.8	63.2	0.86	1.4971	-1.6001	0	7.52	248.3	1.12	89.8	2.326	0.64	0.56	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T09 T09	2	1 Front 1 (non-dominated)	D Reject / artefact	Z1259157949 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 221.7 · logP 2.44 · TPSA 43.4	62.7	0.92	0.6181	-1.6776	0	6.44	221.7	2.44	43.4	3.431	0.59	0.58	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes
T09 T09	3	1 Front 1 (non-dominated)	D Reject / artefact	Z1431039903 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 251.3 · logP 2.24 · TPSA 65.1	59.4	0.80	2.0412	-1.4830	0	6.58	251.3	2.24	65.1	2.896	0.55	0.55	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T09 T09	4	1 Front 1 (non-dominated)	D Reject / artefact	Z57281539 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 300.7 · logP 4.12 · TPSA 69.1	55.0	0.71	1.3099	-1.0845	0	9.98	300.7	4.12	69.1	2.330	0.44	0.49	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes
T09 T09	5	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_983 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 297.3 · logP 4.45 · TPSA 51.1	53.4	0.66	2.4057	-1.1337	0	4.64	297.3	4.45	51.1	3.134	0.48	0.48	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes
T09 T09	6	1 Front 1 (non-dominated)	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	50.5	0.49	2.4577	-0.7656	0	7.26	292.3	3.93	57.5	2.282	0.59	0.38	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes
T09 T09	7	1 Front 1 (non-dominated)	D Reject / artefact	ulfkktlib_976 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 302.4 · logP 5.36 · TPSA 14.1	50.2	0.71	1.5557	-1.1506	0	4.82	302.4	5.36	14.1	2.970	0.21	0.48	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes
T09 T09	8	2 Front 2	D Reject / artefact	TC287 strong docking, well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 235.3 · logP -0.33 · TPSA 98.8	61.4	0.86	1.4476	-1.6535	0	18.43	235.3	-0.33	98.8	3.110	0.76	0.53	0.68	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 18.4
T09 T09	9	2 Front 2	D Reject / artefact	Z49907469 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.4 · logP 3.49 · TPSA 46.0	54.9	0.62	2.1289	-1.0231	0	12.18	280.4	3.49	46.0	2.542	0.55	0.54	0.59	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 12.2
T09 T09	10	2 Front 2	D Reject / artefact	OHD_TB2022_44 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 334.2 · logP 3.71 · TPSA 89.8	55.2	0.71	2.3063	-1.2461	1	9.04	334.2	3.71	89.8	2.137	0.41	0.75	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T09 T09	11	2 Front 2	D Reject / artefact	ulfkktlib_912 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 227.2 · logP 1.50 · TPSA 78.3	53.1	0.79	1.9134	-1.5267	0	16.74	227.2	1.50	78.3	2.423	0.49	0.39	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; moderate strain Δ 16.7
T09 T09	12	2 Front 2	D Reject / artefact	Z1431036083 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 285.8 · logP 2.90 · TPSA 65.1	57.3	0.72	3.0122	-1.4360	0	7.17	285.8	2.90	65.1	2.941	0.55	0.58	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 7 protein contact clashes
T09 T09	13	3 Front 3	D Reject / artefact	ulfkktlib_3115 strong docking, well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 232.3 · logP -0.99 · TPSA 107.7	57.1	0.76	2.4149	-1.5173	0	37.42	232.3	-0.99	107.7	3.425	0.81	0.58	0.31	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 37.4
T09 T09	14	3 Front 3	D Reject / artefact	NMT-TY0566 well-buried hydrophobics, native-like contacts, 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	56.4	0.70	2.5100	-1.3517	0	18.83	280.3	0.02	150.0	2.318	0.57	0.75	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes; moderate strain Δ 18.8
T09 T09	15	3 Front 3	D Reject / artefact	OHD_ACDS_25 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 345.3 · logP 4.33 · TPSA 59.2	54.1	0.68	1.6183	-1.0761	0	5.46	345.3	4.33	59.2	2.872	0.44	0.57	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T09 T09	16	3 Front 3	D Reject / artefact	OHD_TB2022_43 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.4 · logP 1.83 · TPSA 100.3	52.9	0.69	2.4004	-1.2374	2	11.39	296.4	1.83	100.3	2.996	0.52	0.75	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T09 T09	17	3 Front 3	D Reject / artefact	ulfkktlib_913 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 228.2 · logP 0.89 · TPSA 91.2	52.2	0.73	2.5670	-1.4931	0	18.39	228.2	0.89	91.2	2.495	0.55	0.39	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 18.4
T09 T09	18	3 Front 3	D Reject / artefact	OHD_ACDS_29 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.4 · logP 2.77 · TPSA 106.8	50.4	0.65	1.8826	-1.0031	1	7.47	326.4	2.77	106.8	3.078	0.41	0.58	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes
T09 T09	19	3 Front 3	D Reject / artefact	ulfkktlib_971 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 314.4 · logP 4.78 · TPSA 44.4	50.0	0.61	2.6671	-1.0453	0	6.31	314.4	4.78	44.4	3.015	0.37	0.48	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes
T09 T09	20	4 Front 4	D Reject / artefact	NMT-TY0411 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 313.4 · logP 0.81 · TPSA 147.1	53.1	0.71	1.8016	-1.2211	0	21.46	313.4	0.81	147.1	2.829	0.45	0.70	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 21.5
T09 T09	21	4 Front 4	D Reject / artefact	KB_Leish_37 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 302.4 · logP 2.74 · TPSA 92.0	49.9	0.58	3.0998	-1.0706	0	9.53	302.4	2.74	92.0	3.097	0.41	0.52	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 3 protein contact clashes
T09 T09	22	4 Front 4	D Reject / artefact	OHD_ACDS_26 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 433.1 · logP 5.26 · TPSA 57.6	46.8	0.67	1.7759	-1.0696	0	9.75	433.1	5.26	57.6	2.594	0.03	0.60	0.41	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 5 protein contact clashes
T09 T09	23	4 Front 4	D Reject / artefact	Z57449891 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 361.2 · logP 4.30 · TPSA 58.2	41.6	0.61	2.8419	-1.1056	3	12.01	361.2	4.30	58.2	1.698	0.29	0.36	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 12.0
T09 T09	24	4 Front 4	D Reject / artefact	ulfkktlib_978 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 318.4 · logP 5.06 · TPSA 23.4	48.9	0.65	2.0778	-1.0789	0	8.79	318.4	5.06	23.4	2.927	0.25	0.48	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 2 protein contact clashes
T09 T09	25	5 Front 5	D Reject / artefact	KB_HAT_83 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	54.4	0.69	1.3946	-1.0709	0	18.58	325.4	0.72	103.1	3.841	0.58	0.59	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes; moderate strain Δ 18.6
T09 T09	26	5 Front 5	D Reject / artefact	OHD_TB2022_45 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 323.4 · logP 1.73 · TPSA 116.1	55.7	0.65	2.1512	-1.0912	1	14.14	323.4	1.73	116.1	1.980	0.55	0.77	0.67	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 14.1
T09 T09	27	5 Front 5	D Reject / artefact	NMT-TY0544 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 295.3 · logP -0.39 · TPSA 176.0	55.8	0.70	2.3149	-1.2648	0	32.32	295.3	-0.39	176.0	2.424	0.57	0.78	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 32.3
T09 T09	28	5 Front 5	D Reject / artefact	KB_chagas_174 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 330.4 · logP 3.58 · TPSA 65.7	49.1	0.58	2.6022	-0.9726	1	9.14	330.4	3.58	65.7	2.300	0.44	0.54	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes
T09 T09	29	5 Front 5	D Reject / artefact	Z56964630 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 5.28 · TPSA 53.1	41.2	0.57	2.5601	-0.8930	2	13.67	360.8	5.28	53.1	2.217	0.03	0.68	0.38	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 13.7
T09 T09	30	5 Front 5	D Reject / artefact	ulfkktlib_973 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 330.4 · logP 5.25 · TPSA 31.2	47.9	0.65	3.2347	-1.2474	0	9.04	330.4	5.25	31.2	2.976	0.21	0.48	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes
T09 T09	31	6 Front 6	D Reject / artefact	Z147200608 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 301.3 · logP 1.30 · TPSA 113.8	54.6	0.66	2.3694	-1.1987	0	19.61	301.3	1.30	113.8	2.474	0.61	0.52	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 6 protein contact clashes; moderate strain Δ 19.6
T09 T09	32	6 Front 6	D Reject / artefact	NMT-TY0823 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	58.4	0.67	2.5826	-1.2753	0	30.96	280.3	0.02	150.0	2.259	0.63	0.77	0.62	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 31.0
T09 T09	33	6 Front 6	D Reject / artefact	OSA_Lib_301 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 412.6 · logP 3.60 · TPSA 42.5	48.2	0.65	1.9978	-0.9211	0	14.07	412.6	3.60	42.5	4.885	0.38	0.62	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 14.1
T09 T09	34	6 Front 6	D Reject / artefact	OHD_Leishmania_466 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 318.4 · logP 3.85 · TPSA 44.8	47.6	0.56	2.7387	-0.9905	1	7.80	318.4	3.85	44.8	2.804	0.44	0.49	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T09 T09	35	6 Front 6	D Reject / artefact	KB_HAT_189 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 372.5 · logP 4.26 · TPSA 49.4	35.0	0.32	4.7788	-0.7033	2	11.08	372.5	4.26	49.4	2.334	0.25	0.43	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 7 protein contact clashes
T09 T09	36	7 Front 7	D Reject / artefact	NMT-TY0371 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.3 · logP -0.68 · TPSA 170.0	55.0	0.65	2.4517	-1.2221	0	22.17	296.3	-0.68	170.0	2.520	0.66	0.66	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 22.2
T09 T09	37	7 Front 7	D Reject / artefact	KB_Leish_102 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.4 · logP 2.40 · TPSA 51.0	50.3	0.64	1.9288	-1.0604	0	9.79	310.4	2.40	51.0	4.004	0.44	0.49	0.81	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes
T09 T09	38	7 Front 7	D Reject / artefact	OHD_TC1_133 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 368.3 · logP 5.82 · TPSA 33.6	45.2	0.62	1.6968	-0.9218	0	10.70	368.3	5.82	33.6	2.982	0.03	0.63	0.48	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes
T09 T09	39	8 Front 8	D Reject / artefact	Z56891526 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 279.3 · logP 1.39 · TPSA 90.3	52.0	0.62	2.4453	-1.1712	0	26.13	279.3	1.39	90.3	3.061	0.64	0.48	0.57	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 26.1
T09 T09	40	8 Front 8	D Reject / artefact	TC107 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 353.5 · logP 3.22 · TPSA 48.5	49.6	0.59	2.4298	-0.9580	0	22.10	353.5	3.22	48.5	4.586	0.47	0.63	0.92	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 22.1
T09 T09	41	8 Front 8	D Reject / artefact	OHD_TB2022_42 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 295.3 · logP 2.41 · TPSA 99.1	55.2	0.60	3.2973	-1.2186	0	15.32	295.3	2.41	99.1	2.022	0.52	0.78	0.68	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 15.3
T09 T09	42	8 Front 8	D Reject / artefact	Z127730398 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 299.4 · logP 4.96 · TPSA 37.8	47.7	0.52	3.6731	-1.0626	1	10.79	299.4	4.96	37.8	2.341	0.48	0.52	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 17 clashes; 4 protein contact clashes
T09 T09	43	8 Front 8	D Reject / artefact	ulfkktlib_1319 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.4 · logP 2.56 · TPSA 76.4	47.1	0.49	4.2282	-0.9758	0	21.04	337.4	2.56	76.4	2.085	0.41	0.45	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 21.0
T09 T09	44	8 Front 8	D Reject / artefact	Z29395300 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	46.1	0.61	2.4625	-1.0960	1	26.03	327.4	2.58	83.6	2.843	0.41	0.50	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 26.0
T09 T09	45	8 Front 8	D Reject / artefact	KB_HAT_186 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 473.2 · logP 3.08 · TPSA 74.4	43.1	0.63	2.5238	-1.1128	2	27.46	473.2	3.08	74.4	3.580	0.29	0.65	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 27.5
T09 T09	46	8 Front 8	D Reject / artefact	Z17465528 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 362.5 · logP 3.28 · TPSA 73.8	42.7	0.58	3.0320	-1.0194	3	20.23	362.5	3.28	73.8	3.199	0.44	0.52	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 2 clashes; 9 protein contact clashes; high strain Δ 20.2
T09 T09	47	8 Front 8	D Reject / artefact	Z56920485 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 347.4 · logP 3.09 · TPSA 90.3	49.8	0.61	2.6424	-1.0842	0	25.73	347.4	3.09	90.3	3.026	0.44	0.57	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 25.7
T09 T09	48	8 Front 8	D Reject / artefact	OHD_TB2022_41 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.4 · logP 1.84 · TPSA 109.6	50.8	0.62	2.8310	-1.1013	2	26.50	326.4	1.84	109.6	3.016	0.55	0.80	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 26.5
T09 T09	49	8 Front 8	D Reject / artefact	OSA_Lib_67 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 485.3 · logP 5.74 · TPSA 16.5	39.6	0.55	2.7977	-0.8763	0	14.56	485.3	5.74	16.5	5.157	0.00	0.58	0.57	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 14.6
T09 T09	50	9 Front 9	D Reject / artefact	Z88883573 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 316.4 · logP 2.68 · TPSA 75.3	50.0	0.56	3.1886	-1.1069	0	16.52	316.4	2.68	75.3	1.984	0.44	0.56	0.91	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 16.5

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.