Ligand prioritization

Experiment

Target

Include excluded

50 shortlisted rows 1 targets

Priority cache is ready

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Pteridine reductase 1 (PTR1) · T07

Trypanosoma brucei PDB 6RX6

Why selected: Important companion target in antiparasitic folate-pathway design because PTR1 can rescue DHFR inhibition.

Targets

each capped at 50 ligands

Best-pose candidates

1031

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

T07

Native Front 1: 4

50 / 1031 shortlisted

Best: Z1255449978 · score 63.3

Pareto layers observed: 20

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
T07 T07	1	1 Front 1 (non-dominated)	D Reject / artefact	Z1255449978 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 183.2 · logP 0.35 · TPSA 72.7	63.3	0.92	0.0508	-2.5314	0	9.26	183.2	0.35	72.7	2.652	0.68	0.61	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes
T07 T07	2	1 Front 1 (non-dominated)	D Reject / artefact	Z57171806 strong docking, well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 250.3 · logP 2.89 · TPSA 45.1	53.6	0.76	0.4648	-1.5677	0	10.41	250.3	2.89	45.1	3.288	0.49	0.56	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 6 clashes; 2 protein contact clashes
T07 T07	3	1 Front 1 (non-dominated)	D Reject / artefact	Z862180660 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 244.3 · logP 3.13 · TPSA 47.3	53.6	0.65	2.2007	-1.7459	0	6.15	244.3	3.13	47.3	1.704	0.52	0.58	0.81	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
T07 T07	4	1 Front 1 (non-dominated)	D Reject / artefact	OHD_Babesia_38 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 274.7 · logP 2.95 · TPSA 62.2	53.5	0.61	2.9670	-1.5379	0	17.36	274.7	2.95	62.2	3.299	0.55	0.58	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 7 protein contact clashes; very favorable intra outlier; moderate strain Δ 17.4
T07 T07	5	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	60.8	0.83	-0.1464	-1.9073	0	16.74	235.3	-0.33	98.8	3.110	0.76	0.60	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 1 protein contact clash; moderate strain Δ 16.7
T07 T07	6	2 Front 2	D Reject / artefact	Z275128596 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 254.3 · logP 0.25 · TPSA 130.9	60.1	0.70	1.5168	-1.7096	0	8.25	254.3	0.25	130.9	3.362	0.70	0.76	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T07 T07	7	2 Front 2	D Reject / artefact	Z18484173 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.4 · logP 1.63 · TPSA 98.5	57.6	0.56	2.6000	-1.4193	0	20.45	324.4	1.63	98.5	2.313	0.58	0.47	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	geometry warning; 4 clashes; 8 protein contact clashes; high strain Δ 20.4
T07 T07	8	2 Front 2	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	57.0	0.71	1.3899	-1.6050	0	13.56	295.3	2.41	99.1	2.022	0.52	0.71	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 13.6
T07 T07	9	2 Front 2	C Suspicious	Z18451981 native-like contacts, reasonable synthesis profile recompute / inspect · The pose has meaningful reliability issues and should be treated as provisional until checked manually. MW 364.5 · logP 3.62 · TPSA 73.8	53.5	0.61	1.4617	-1.3250	1	13.19	364.5	3.62	73.8	2.527	0.44	0.69	0.53	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	8 protein contact clashes; moderate strain Δ 13.2
T07 T07	10	2 Front 2	D Reject / artefact	OHD_TB2022_44 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 335.2 · logP 3.13 · TPSA 91.1	55.1	0.76	1.1348	-1.7301	0	12.41	335.2	3.13	91.1	3.002	0.41	0.71	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; moderate strain Δ 12.4
T07 T07	11	3 Front 3	D Reject / artefact	Z1162463429 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 242.2 · logP -1.51 · TPSA 104.5	60.5	0.71	1.2903	-1.7909	0	14.94	242.2	-1.51	104.5	3.376	0.90	0.60	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 5 protein contact clashes; moderate strain Δ 14.9
T07 T07	12	3 Front 3	D Reject / artefact	Z56821608 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 314.2 · logP 1.71 · TPSA 74.1	57.4	0.70	1.6027	-1.8014	0	9.75	314.2	1.71	74.1	2.766	0.61	0.64	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 7 protein contact clashes
T07 T07	13	3 Front 3	D Reject / artefact	Z45956789 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.2 · logP 4.87 · TPSA 33.1	53.3	0.64	1.7513	-1.5518	0	6.30	326.2	4.87	33.1	2.252	0.48	0.58	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 3 protein contact clashes
T07 T07	14	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	55.8	0.70	1.7973	-1.6725	0	14.88	296.4	1.83	100.3	2.996	0.52	0.72	0.68	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 14.9
T07 T07	15	3 Front 3	D Reject / artefact	KB_HAT_118 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 347.8 · logP 1.11 · TPSA 109.5	51.4	0.50	3.6215	-1.3349	0	10.99	347.8	1.11	109.5	3.790	0.61	0.67	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes
T07 T07	16	3 Front 3	D Reject / artefact	Z1515385085 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 249.7 · logP 1.94 · TPSA 79.1	47.5	0.60	2.5453	-1.7253	1	7.09	249.7	1.94	79.1	3.321	0.55	0.66	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 9 protein contact clashes
T07 T07	17	3 Front 3	D Reject / artefact	CKP-28 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 299.4 · logP 4.33 · TPSA 43.8	44.8	0.60	2.1746	-1.4028	1	5.66	299.4	4.33	43.8	1.911	0.49	0.54	0.57	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
T07 T07	18	3 Front 3	D Reject / artefact	OHD_ACDS_23 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 276.4 · logP 3.02 · TPSA 59.2	43.4	0.65	1.4553	-1.4551	2	7.29	276.4	3.02	59.2	2.641	0.55	0.64	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T07 T07	19	4 Front 4	D Reject / artefact	OHD_ACDS_25 well-buried hydrophobics, native-like contacts, 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	0.69	1.2163	-1.4712	0	8.92	345.3	4.33	59.2	2.872	0.44	0.66	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes
T07 T07	20	4 Front 4	D Reject / artefact	Z57205386 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 287.2 · logP 4.56 · TPSA 40.5	54.8	0.70	1.8461	-1.9397	0	12.72	287.2	4.56	40.5	2.219	0.51	0.60	0.85	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 12.7
T07 T07	21	4 Front 4	D Reject / artefact	OHD_Leishmania_416 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 272.3 · logP 4.17 · TPSA 37.3	47.9	0.42	3.7822	-1.2437	0	9.55	272.3	4.17	37.3	2.223	0.55	0.53	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes
T07 T07	22	4 Front 4	D Reject / artefact	Z109088640 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 325.4 · logP 3.87 · TPSA 55.4	44.6	0.52	2.9786	-1.2636	1	9.69	325.4	3.87	55.4	1.947	0.44	0.63	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T07 T07	23	4 Front 4	D Reject / artefact	OHD_ACDS_26 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 434.2 · logP 4.55 · TPSA 59.2	49.3	0.70	1.3024	-1.5169	0	9.63	434.2	4.55	59.2	2.985	0.18	0.66	0.42	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes
T07 T07	24	5 Front 5	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	53.8	0.69	1.2807	-1.6252	0	17.24	280.3	0.02	150.0	2.318	0.57	0.66	0.58	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; moderate strain Δ 17.2
T07 T07	25	5 Front 5	D Reject / artefact	OHD_Leishmania_486 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 240.3 · logP 1.43 · TPSA 67.7	51.9	0.69	1.4958	-1.7519	0	24.09	240.3	1.43	67.7	3.602	0.61	0.51	0.72	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 24.1
T07 T07	26	5 Front 5	D Reject / artefact	Z48852768 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 283.4 · logP 3.87 · TPSA 43.9	50.1	0.59	2.1878	-1.4876	0	8.30	283.4	3.87	43.9	3.282	0.55	0.46	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 8 protein contact clashes
T07 T07	27	5 Front 5	D Reject / artefact	Z239122898 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 248.3 · logP 2.07 · TPSA 72.2	51.1	0.65	2.0443	-1.8537	0	10.76	248.3	2.07	72.2	1.609	0.52	0.54	0.82	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
T07 T07	28	5 Front 5	D Reject / artefact	KB_Leish_127 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 355.5 · logP 4.11 · TPSA 74.8	48.1	0.62	1.0849	-1.1631	0	10.01	355.5	4.11	74.8	2.268	0.25	0.58	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes
T07 T07	29	5 Front 5	D Reject / artefact	Z274534584 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 365.4 · logP 1.83 · TPSA 82.3	48.2	0.66	1.1941	-1.2713	1	14.62	365.4	1.83	82.3	2.160	0.55	0.57	0.76	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 14.6
T07 T07	30	5 Front 5	D Reject / artefact	OHD_TC1_32 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 236.3 · logP 2.51 · TPSA 77.8	46.9	0.70	1.2106	-1.7380	1	18.64	236.3	2.51	77.8	2.673	0.55	0.52	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 4 protein contact clashes; moderate strain Δ 18.6
T07 T07	31	5 Front 5	D Reject / artefact	Z49539235 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.2 · logP 3.01 · TPSA 70.4	51.1	0.62	1.3449	-1.3343	0	16.54	321.2	3.01	70.4	2.368	0.47	0.54	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 2 protein contact clashes; moderate strain Δ 16.5
T07 T07	32	5 Front 5	D Reject / artefact	CKP-29 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 274.3 · logP 3.24 · TPSA 45.1	44.4	0.65	1.6661	-1.4906	1	11.17	274.3	3.24	45.1	2.936	0.49	0.56	0.56	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
T07 T07	33	6 Front 6	D Reject / artefact	Z1515383340 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 244.2 · logP -3.17 · TPSA 143.7	55.5	0.67	1.9425	-1.8158	0	25.22	244.2	-3.17	143.7	3.687	0.77	0.61	0.43	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 25.2
T07 T07	34	6 Front 6	D Reject / artefact	OHD_TB2021_14 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 329.2 · logP 0.26 · TPSA 105.9	53.5	0.65	1.5470	-1.5335	0	25.05	329.2	0.26	105.9	4.160	0.76	0.56	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; high strain Δ 25.1
T07 T07	35	6 Front 6	D Reject / artefact	TC345 well-buried hydrophobics, clean safety profile, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 222.2 · logP -0.19 · TPSA 107.0	56.0	0.68	1.7283	-1.8675	0	23.33	222.2	-0.19	107.0	3.167	0.76	0.62	0.67	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 23.3
T07 T07	36	6 Front 6	D Reject / artefact	Z57199209 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 266.3 · logP 2.44 · TPSA 72.2	53.1	0.62	2.2951	-1.6749	0	7.87	266.3	2.44	72.2	1.696	0.59	0.47	0.83	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 7 protein contact clashes
T07 T07	37	6 Front 6	D Reject / artefact	NMT-TY0342 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.8 · logP 2.40 · TPSA 72.2	50.9	0.63	2.0719	-1.5884	0	20.72	296.8	2.40	72.2	1.783	0.52	0.60	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 20.7
T07 T07	38	6 Front 6	D Reject / artefact	OHD_TB2020_25 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 276.4 · logP 0.83 · TPSA 41.3	46.7	0.68	1.0143	-1.5500	1	20.67	276.4	0.83	41.3	5.068	0.64	0.67	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 2 protein contact clashes; high strain Δ 20.7
T07 T07	39	6 Front 6	D Reject / artefact	Z275164792 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 321.2 · logP 2.63 · TPSA 64.3	47.4	0.55	2.8866	-1.5311	0	12.31	321.2	2.63	64.3	1.801	0.41	0.58	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 12.3
T07 T07	40	6 Front 6	D Reject / artefact	KB_Leish_95 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.8 · logP 4.08 · TPSA 59.9	46.4	0.49	3.8512	-1.4501	0	10.87	326.8	4.08	59.9	2.215	0.44	0.45	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes
T07 T07	41	6 Front 6	D Reject / artefact	Z44089721 Hydrophobic burial looks adequate: 5% exposed (1/19 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 291.4 · logP 2.08 · TPSA 37.6	45.0	0.63	1.3856	-1.3794	1	15.63	291.4	2.08	37.6	3.756	0.55	0.56	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; moderate strain Δ 15.6
T07 T07	42	6 Front 6	D Reject / artefact	OHD_TC1_28 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 251.4 · logP 3.55 · TPSA 52.5	41.6	0.64	1.5729	-1.5734	2	21.69	251.4	3.55	52.5	1.885	0.55	0.68	0.46	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 21.7
T07 T07	43	7 Front 7	D Reject / artefact	Z57745202 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 239.3 · logP 2.01 · TPSA 66.5	53.2	0.62	1.8692	-1.6311	0	13.67	239.3	2.01	66.5	2.243	0.55	0.66	0.73	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 13.7
T07 T07	44	7 Front 7	D Reject / artefact	NMT-TY0822 well-buried hydrophobics, native-like contacts, 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	53.9	0.64	1.9937	-1.6322	0	25.34	281.3	-0.26	144.0	2.358	0.63	0.67	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 25.3
T07 T07	45	7 Front 7	D Reject / artefact	Z49547116 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.1 · logP 2.86 · TPSA 74.6	50.9	0.60	2.0024	-1.4040	0	18.06	310.1	2.86	74.6	2.236	0.47	0.56	0.68	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 18.1
T07 T07	46	7 Front 7	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	50.1	0.58	1.8568	-1.3031	0	14.07	300.7	4.12	69.1	2.330	0.44	0.58	0.67	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 14.1
T07 T07	47	7 Front 7	D Reject / artefact	ulfkktlib_1321 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.8 · logP 2.79 · TPSA 66.9	49.2	0.57	2.6462	-1.2628	0	19.02	341.8	2.79	66.9	2.171	0.44	0.52	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; moderate strain Δ 19.0
T07 T07	48	7 Front 7	D Reject / artefact	KB_Leish_102 Hydrophobic burial looks adequate: 6% exposed (1/18 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 310.4 · logP 1.57 · TPSA 50.9	45.1	0.62	1.3916	-1.3046	1	19.43	310.4	1.57	50.9	4.564	0.61	0.64	0.77	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 19.4
T07 T07	49	7 Front 7	D Reject / artefact	NMT-TY0555 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	53.5	0.64	1.7652	-1.5447	0	28.83	296.3	-0.68	170.0	2.520	0.66	0.79	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 28.8
T07 T07	50	8 Front 8	D Reject / artefact	ulfkktlib_3079 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 254.2 · logP 2.44 · TPSA 85.3	50.0	0.55	3.2557	-1.6542	0	12.73	254.2	2.44	85.3	2.163	0.52	0.53	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 12.7

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.