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.

Pteridine reductase 1 (PTR1) · T08

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

952

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

T08

Native Front 1: 3

50 / 952 shortlisted

Best: Z275128596 · score 64.0

Pareto layers observed: 17

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
T08 T08	1	1 Front 1 (non-dominated)	D Reject / artefact	Z275128596 strong docking, 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	64.0	0.85	1.3243	-1.6544	0	8.27	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; 3 protein contact clashes
T08 T08	2	1 Front 1 (non-dominated)	D Reject / artefact	KB_HAT_106 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 327.4 · logP 1.58 · TPSA 112.8	57.6	0.71	2.5948	-1.2639	0	23.55	327.4	1.58	112.8	3.395	0.61	0.62	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 6 protein contact clashes; very favorable intra outlier; high strain Δ 23.6
T08 T08	3	1 Front 1 (non-dominated)	D Reject / artefact	Z45800144 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 307.4 · logP 3.76 · TPSA 37.0	51.6	0.73	1.6291	-1.3633	1	9.56	307.4	3.76	37.0	1.895	0.38	0.69	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 11 clashes; 2 protein contact clashes
T08 T08	4	2 Front 2	D Reject / artefact	OHD_TB2022_42 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.4 · logP 1.83 · TPSA 100.3	58.1	0.81	1.7291	-1.6180	0	22.19	296.4	1.83	100.3	3.035	0.52	0.75	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 2 protein contact clashes; high strain Δ 22.2
T08 T08	5	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 284.8 · logP 3.48 · TPSA 63.8	56.0	0.73	2.5098	-1.6294	0	8.49	284.8	3.48	63.8	1.821	0.55	0.51	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes
T08 T08	6	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 334.2 · logP 3.71 · TPSA 89.8	56.6	0.80	1.9231	-1.6432	0	16.85	334.2	3.71	89.8	2.137	0.41	0.71	0.68	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 16.9
T08 T08	7	2 Front 2	D Reject / artefact	Z31195311 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 309.4 · logP 4.74 · TPSA 37.8	50.5	0.66	2.4829	-1.3934	0	10.26	309.4	4.74	37.8	2.614	0.37	0.52	0.76	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 6 protein contact clashes
T08 T08	8	2 Front 2	D Reject / artefact	OHD_TB2022_43 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 296.4 · logP 1.83 · TPSA 100.3	57.3	0.76	2.5360	-1.6367	0	17.39	296.4	1.83	100.3	2.996	0.52	0.73	0.68	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 17.4
T08 T08	9	2 Front 2	D Reject / artefact	OHD_TB2021_76 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 304.4 · logP 1.48 · TPSA 72.3	49.4	0.52	4.0616	-1.3243	1	8.70	304.4	1.48	72.3	3.385	0.64	0.59	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 10 protein contact clashes
T08 T08	10	2 Front 2	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	50.5	0.61	3.5837	-1.4526	0	9.01	302.4	2.74	92.0	3.097	0.41	0.62	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 6 protein contact clashes
T08 T08	11	2 Front 2	D Reject / artefact	CKP-28 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 300.4 · logP 3.75 · TPSA 45.1	48.8	0.75	1.8164	-1.4375	1	11.16	300.4	3.75	45.1	2.740	0.38	0.55	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 4 protein contact clashes
T08 T08	12	2 Front 2	D Reject / artefact	Z1213671382 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 308.3 · logP 3.05 · TPSA 90.9	48.4	0.69	2.7122	-1.4580	2	9.86	308.3	3.05	90.9	2.369	0.41	0.55	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes
T08 T08	13	2 Front 2	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 433.1 · logP 5.26 · TPSA 57.6	47.5	0.71	2.2504	-1.4434	0	10.17	433.1	5.26	57.6	2.594	0.03	0.66	0.41	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 6 protein contact clashes
T08 T08	14	3 Front 3	D Reject / artefact	OHD_TB2021_17 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 268.2 · logP -0.40 · TPSA 106.4	57.4	0.76	2.0246	-1.5809	1	20.28	268.2	-0.40	106.4	3.913	0.76	0.69	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 20.3
T08 T08	15	3 Front 3	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	55.3	0.72	1.6338	-1.4469	0	25.95	279.3	1.39	90.3	3.061	0.64	0.63	0.57	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 3 protein contact clashes; high strain Δ 26.0
T08 T08	16	3 Front 3	D Reject / artefact	NMT-TY0772 strong docking, well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 280.3 · logP 0.02 · TPSA 150.0	56.2	0.79	2.6662	-1.8551	0	21.72	280.3	0.02	150.0	2.327	0.57	0.74	0.58	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 21.7
T08 T08	17	3 Front 3	D Reject / artefact	ulfkktlib_3082 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 273.2 · logP 0.90 · TPSA 128.4	53.5	0.65	4.0690	-1.6833	1	18.21	273.2	0.90	128.4	2.292	0.61	0.64	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 9 protein contact clashes; moderate strain Δ 18.2
T08 T08	18	3 Front 3	D Reject / artefact	OHD_MAC_40 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 287.7 · logP 2.10 · TPSA 101.6	51.4	0.70	3.5221	-1.7869	0	22.44	287.7	2.10	101.6	2.452	0.46	0.72	0.50	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 22.4
T08 T08	19	3 Front 3	D Reject / artefact	NMT-TY0566 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 281.3 · logP -0.56 · TPSA 151.3	54.5	0.69	3.1423	-1.6518	0	20.60	281.3	-0.56	151.3	3.283	0.62	0.77	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 20.6
T08 T08	20	3 Front 3	D Reject / artefact	KB_chagas_164 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.4 · logP 1.85 · TPSA 108.1	48.9	0.65	2.4773	-1.3265	2	13.98	338.4	1.85	108.1	3.506	0.55	0.66	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 14.0
T08 T08	21	3 Front 3	D Reject / artefact	OHD_Leishmania_466 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 319.4 · logP 2.43 · TPSA 46.0	45.8	0.55	3.5159	-1.2965	0	9.43	319.4	2.43	46.0	4.228	0.44	0.44	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 8 protein contact clashes
T08 T08	22	3 Front 3	D Reject / artefact	OHD_TB2022_41 well-buried hydrophobics, 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	53.3	0.69	3.0442	-1.5112	0	29.49	326.4	1.84	109.6	3.016	0.55	0.62	0.66	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 29.5
T08 T08	23	3 Front 3	D Reject / artefact	KB_chagas_8 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.4 · logP 4.33 · TPSA 58.0	44.9	0.66	2.1314	-1.2913	2	15.03	350.4	4.33	58.0	2.767	0.25	0.66	0.54	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 15.0
T08 T08	24	3 Front 3	D Reject / artefact	CKP-29 well-buried hydrophobics, native-like contacts, 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	50.6	0.62	3.5218	-1.5075	0	11.62	274.3	3.24	45.1	2.936	0.49	0.66	0.56	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes
T08 T08	25	3 Front 3	D Reject / artefact	OHD_TB2022_45 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.4 · logP 1.15 · TPSA 117.4	36.5	0.64	3.5478	-1.4939	8	13.16	324.4	1.15	117.4	2.769	0.61	0.60	0.67	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 13.2
T08 T08	26	3 Front 3	D Reject / artefact	OHD_TB2021_105 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 340.5 · logP 3.58 · TPSA 46.1	36.4	0.70	2.2954	-1.4049	7	15.72	340.5	3.58	46.1	3.199	0.44	0.60	0.76	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 15.7
T08 T08	27	4 Front 4	D Reject / artefact	Z1521553711 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 306.8 · logP 1.71 · TPSA 77.3	53.6	0.69	2.5444	-1.5432	0	22.43	306.8	1.71	77.3	3.937	0.55	0.76	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 22.4
T08 T08	28	4 Front 4	D Reject / artefact	OHD_TB2022_20 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 399.5 · logP 2.84 · TPSA 123.9	51.9	0.59	3.1858	-1.2315	0	13.49	399.5	2.84	123.9	2.489	0.37	0.81	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 16 clashes; 3 protein contact clashes; moderate strain Δ 13.5
T08 T08	29	4 Front 4	D Reject / artefact	OHD_TB2021_104 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 326.5 · logP 3.19 · TPSA 46.1	48.4	0.67	2.5740	-1.4465	1	18.55	326.5	3.19	46.1	3.212	0.44	0.59	0.80	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 18.6
T08 T08	30	4 Front 4	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	49.8	0.61	3.1584	-1.3915	0	12.35	326.8	4.08	59.9	2.215	0.44	0.49	0.77	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes; moderate strain Δ 12.4
T08 T08	31	4 Front 4	D Reject / artefact	OHD_Babesia_59 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 371.4 · logP 2.53 · TPSA 103.8	47.9	0.54	4.2222	-1.3786	0	10.55	371.4	2.53	103.8	2.915	0.41	0.57	0.73	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 9 protein contact clashes
T08 T08	32	4 Front 4	D Reject / artefact	OHD_MAC_78 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 283.3 · logP 1.46 · TPSA 110.9	51.4	0.65	3.6318	-1.6049	0	23.12	283.3	1.46	110.9	2.348	0.55	0.65	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 23.1
T08 T08	33	4 Front 4	D Reject / artefact	OHD_Leishmania_346 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 401.7 · logP 4.42 · TPSA 66.4	45.4	0.61	3.0989	-1.3806	0	16.19	401.7	4.42	66.4	2.567	0.18	0.57	0.62	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 16.2
T08 T08	34	4 Front 4	D Reject / artefact	KB_Leish_36 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.5 · logP 2.08 · TPSA 108.1	47.3	0.66	2.5695	-1.3193	2	18.00	350.5	2.08	108.1	3.977	0.41	0.77	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 18.0
T08 T08	35	4 Front 4	D Reject / artefact	TC426 Hydrophobic burial looks adequate: 29% exposed (5/17 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 352.4 · logP 0.38 · TPSA 139.9	42.7	0.61	2.7169	-1.2653	5	14.79	352.4	0.38	139.9	3.600	0.66	0.63	0.51	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 14.8
T08 T08	36	5 Front 5	D Reject / artefact	Z57176222 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 302.2 · logP 1.99 · TPSA 131.4	51.2	0.55	3.3930	-1.3051	0	14.94	302.2	1.99	131.4	2.545	0.45	0.72	0.43	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 7 protein contact clashes; moderate strain Δ 14.9
T08 T08	37	5 Front 5	D Reject / artefact	Z57100312 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 320.4 · logP 2.52 · TPSA 90.4	49.8	0.59	2.5906	-1.2364	0	16.31	320.4	2.52	90.4	2.508	0.41	0.63	0.51	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 16.3
T08 T08	38	5 Front 5	D Reject / artefact	Z56811143 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 423.9 · logP 3.53 · TPSA 75.3	48.4	0.53	3.4005	-1.1844	0	14.55	423.9	3.53	75.3	2.288	0.37	0.64	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 8 protein contact clashes; moderate strain Δ 14.5
T08 T08	39	5 Front 5	D Reject / artefact	OHD_Leishmania_131 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 392.5 · logP 1.85 · TPSA 127.1	52.6	0.62	2.8455	-1.2302	0	32.24	392.5	1.85	127.1	2.529	0.52	0.76	0.69	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 1 protein contact clash; high strain Δ 32.2
T08 T08	40	5 Front 5	D Reject / artefact	MK65 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 338.5 · logP 4.01 · TPSA 79.4	47.9	0.64	2.8627	-1.4650	1	27.28	338.5	4.01	79.4	3.189	0.52	0.58	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 8 protein contact clashes; high strain Δ 27.3
T08 T08	41	5 Front 5	D Reject / artefact	KB_chagas_121 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 309.4 · logP 3.18 · TPSA 54.9	46.2	0.60	3.0025	-1.4340	1	15.53	309.4	3.18	54.9	1.908	0.44	0.48	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes; moderate strain Δ 15.5
T08 T08	42	5 Front 5	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	43.9	0.44	4.2275	-1.0913	1	14.16	425.5	3.31	108.1	2.209	0.41	0.60	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 9 protein contact clashes; moderate strain Δ 14.2
T08 T08	43	5 Front 5	D Reject / artefact	OHD_Leishmania_376 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 350.5 · logP 2.08 · TPSA 108.1	44.6	0.59	2.6704	-1.1933	2	14.33	350.5	2.08	108.1	3.997	0.41	0.67	0.75	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 14.3
T08 T08	44	6 Front 6	D Reject / artefact	KB_Leish_184 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 322.4 · logP 1.69 · TPSA 103.2	48.1	0.48	4.8149	-1.3702	0	17.17	322.4	1.69	103.2	2.471	0.55	0.52	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 13 clashes; 10 protein contact clashes; moderate strain Δ 17.2
T08 T08	45	6 Front 6	D Reject / artefact	NMT-TY0562 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 -0.18 · TPSA 154.3	52.8	0.59	3.6014	-1.4617	0	26.93	323.4	-0.18	154.3	3.050	0.63	0.71	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 26.9
T08 T08	46	6 Front 6	D Reject / artefact	ulfkktlib_1134 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 341.4 · logP 3.57 · TPSA 69.6	45.2	0.43	4.5154	-1.1885	0	12.97	341.4	3.57	69.6	2.730	0.44	0.57	0.60	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 10 protein contact clashes; moderate strain Δ 13.0
T08 T08	47	6 Front 6	D Reject / artefact	OHD_Babesia_62 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 2.50 · TPSA 109.6	49.1	0.58	3.9236	-1.4100	0	22.08	360.8	2.50	109.6	3.216	0.41	0.68	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 22.1
T08 T08	48	6 Front 6	D Reject / artefact	OHD_ACDS_29 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 2.77 · TPSA 106.8	46.0	0.53	3.6336	-1.2817	1	15.49	326.4	2.77	106.8	3.078	0.41	0.72	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 8 protein contact clashes; moderate strain Δ 15.5
T08 T08	49	6 Front 6	D Reject / artefact	Z29395300 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 328.4 · logP 2.00 · TPSA 84.8	43.5	0.63	3.4116	-1.5111	2	30.87	328.4	2.00	84.8	3.858	0.52	0.51	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 30.9
T08 T08	50	6 Front 6	D Reject / artefact	Z31122016 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 375.5 · logP 4.61 · TPSA 56.3	42.4	0.51	3.8377	-1.2780	0	13.92	375.5	4.61	56.3	2.802	0.18	0.57	0.56	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 13.9

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.