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.

Dihydrofolate reductase · T06

Trypanosoma brucei PDB 8RHT

Why selected: Parasite DHFR complements PTR1-directed campaigns and helps evaluate dual-target folate-pathway inhibition.

Targets

each capped at 50 ligands

Best-pose candidates

1002

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

T06

Native Front 1: 2

50 / 1002 shortlisted

Best: OHD_TC1_179 · score 57.1

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
T06 T06	1	1 Front 1 (non-dominated)	D Reject / artefact	OHD_TC1_179 strong docking, well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 262.2 · logP 2.55 · TPSA 50.4	57.1	0.81	1.8198	-1.4887	0	7.79	262.2	2.55	50.4	2.275	0.52	0.52	0.49	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes
T06 T06	2	1 Front 1 (non-dominated)	D Reject / artefact	Z2737721067 native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 282.3 · logP 3.59 · TPSA 78.4	46.9	0.57	3.3582	-1.0631	1	14.54	282.3	3.59	78.4	2.360	0.52	0.75	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; moderate strain Δ 14.5
T06 T06	3	2 Front 2	D Reject / artefact	Z275128596 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 253.3 · logP 0.83 · TPSA 129.6	59.4	0.73	2.8621	-1.4445	0	6.32	253.3	0.83	129.6	2.356	0.58	0.69	0.59	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 8 protein contact clashes
T06 T06	4	3 Front 3	D Reject / artefact	OHD_MV-12 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 285.2 · logP 1.17 · TPSA 67.5	61.0	0.72	1.6798	-1.2753	0	7.06	285.2	1.17	67.5	3.787	0.67	0.87	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 4 protein contact clashes
T06 T06	5	3 Front 3	D Reject / artefact	NMT-TY0113 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 245.3 · logP 1.67 · TPSA 60.9	59.0	0.70	2.2302	-1.3400	0	6.20	245.3	1.67	60.9	3.183	0.61	0.78	0.78	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes
T06 T06	6	3 Front 3	D Reject / artefact	Z56347248 well-buried hydrophobics, clean safety profile, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 297.7 · logP -0.35 · TPSA 118.4	57.0	0.73	1.8513	-1.3505	0	28.54	297.7	-0.35	118.4	3.212	0.76	0.54	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 28.5
T06 T06	7	4 Front 4	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	55.6	0.71	0.2637	-1.0468	0	7.12	283.4	3.87	43.9	3.282	0.55	0.58	0.68	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 1 protein contact clash
T06 T06	8	4 Front 4	D Reject / artefact	ulfkktlib_3177 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 261.3 · logP 2.16 · TPSA 59.4	54.2	0.63	2.5048	-1.2307	0	13.36	261.3	2.16	59.4	3.090	0.55	0.63	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 13.4
T06 T06	9	4 Front 4	D Reject / artefact	Z1537384907 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 344.4 · logP 4.36 · TPSA 59.1	28.7	0.47	2.9802	-0.9103	2	7.74	344.4	4.36	59.1	2.458	0.44	0.47	0.70	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 4 protein contact clashes
T06 T06	10	5 Front 5	D Reject / artefact	NMT-TY0565 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	54.1	0.70	1.6673	-1.2400	0	21.92	281.3	-0.26	144.0	2.509	0.57	0.67	0.57	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; high strain Δ 21.9
T06 T06	11	5 Front 5	D Reject / artefact	CKP-22 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 259.3 · logP 3.66 · TPSA 19.1	50.5	0.54	3.4037	-1.1712	0	8.67	259.3	3.66	19.1	2.842	0.55	0.53	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 8 protein contact clashes
T06 T06	12	5 Front 5	D Reject / artefact	NMT-TY0353 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 331.2 · logP 3.05 · TPSA 72.2	49.2	0.67	1.5319	-1.1344	0	11.10	331.2	3.05	72.2	1.929	0.41	0.41	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 3 protein contact clashes
T06 T06	13	5 Front 5	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	42.3	0.41	3.8750	-0.9664	0	7.77	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; 9 clashes; 9 protein contact clashes
T06 T06	14	6 Front 6	D Reject / artefact	Z87001357 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 251.7 · logP 1.53 · TPSA 80.0	57.9	0.65	3.2298	-1.3827	0	20.79	251.7	1.53	80.0	2.566	0.61	0.83	0.79	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 20.8
T06 T06	15	6 Front 6	D Reject / artefact	Z45690049 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 291.3 · logP 2.50 · TPSA 74.8	54.6	0.63	2.2712	-1.1764	0	16.42	291.3	2.50	74.8	2.276	0.55	0.65	0.78	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 16.4
T06 T06	16	6 Front 6	D Reject / artefact	Z31121995 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 327.4 · logP 3.56 · TPSA 56.3	48.1	0.56	2.4593	-1.0408	0	10.18	327.4	3.56	56.3	2.856	0.44	0.47	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
T06 T06	17	6 Front 6	D Reject / artefact	NMT-TY0368 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 282.3 · logP -0.14 · TPSA 138.2	52.4	0.57	2.2540	-1.1033	0	9.15	282.3	-0.14	138.2	2.537	0.63	0.67	0.58	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes
T06 T06	18	6 Front 6	D Reject / artefact	NMT-TY0412 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 278.3 · logP 2.08 · TPSA 81.4	50.4	0.57	2.5818	-1.1428	0	14.53	278.3	2.08	81.4	1.598	0.49	0.63	0.84	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 14.5
T06 T06	19	6 Front 6	D Reject / artefact	NMT-TY0348 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 297.2 · logP 2.65 · TPSA 72.2	51.3	0.69	1.3861	-1.2562	0	19.66	297.2	2.65	72.2	2.132	0.52	0.53	0.65	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 3 clashes; 4 protein contact clashes; moderate strain Δ 19.7
T06 T06	20	6 Front 6	D Reject / artefact	CKP-36 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 260.3 · logP 3.05 · TPSA 32.0	49.9	0.52	3.1857	-1.1199	0	8.54	260.3	3.05	32.0	3.036	0.55	0.53	0.54	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 9 clashes; 7 protein contact clashes
T06 T06	21	6 Front 6	D Reject / artefact	Z31223999 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 329.5 · logP 5.03 · TPSA 37.8	38.8	0.64	1.8894	-1.1040	1	12.75	329.5	5.03	37.8	2.325	0.25	0.47	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 12.8
T06 T06	22	7 Front 7	D Reject / artefact	Z57932547 well-buried hydrophobics, native-like contacts, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 218.3 · logP -0.74 · TPSA 79.2	59.6	0.65	3.3474	-1.4041	0	22.67	218.3	-0.74	79.2	3.306	0.81	0.77	0.58	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 22.7
T06 T06	23	7 Front 7	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	58.7	0.65	2.2648	-1.2150	0	28.72	280.3	0.02	150.0	2.259	0.63	0.93	0.62	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 28.7
T06 T06	24	7 Front 7	D Reject / artefact	OHD_Leishmania_93 well-buried hydrophobics, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 288.3 · logP -0.67 · TPSA 63.4	54.3	0.55	1.8113	-0.9571	0	11.93	288.3	-0.67	63.4	5.289	0.84	0.63	0.55	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 3 protein contact clashes
T06 T06	25	7 Front 7	D Reject / artefact	Z89313660 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 351.8 · logP 1.45 · TPSA 78.8	49.5	0.48	4.0964	-1.0503	0	19.54	351.8	1.45	78.8	2.783	0.64	0.44	0.89	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 19.5
T06 T06	26	7 Front 7	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	50.4	0.61	2.8686	-1.2184	0	17.61	313.4	0.81	147.1	2.829	0.45	0.73	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 17.6
T06 T06	27	7 Front 7	D Reject / artefact	OHD_DCM_15 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 295.4 · logP 1.75 · TPSA 37.6	40.2	0.26	4.3630	-0.8083	0	9.13	295.4	1.75	37.6	5.569	0.61	0.49	0.85	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 8 protein contact clashes
T06 T06	28	7 Front 7	D Reject / artefact	OHD_TC1_72 Hydrophobic burial looks adequate: 6% exposed (1/17 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 385.7 · logP 2.40 · TPSA 46.4	40.0	0.61	2.3062	-1.0974	1	15.53	385.7	2.40	46.4	4.217	0.47	0.50	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; moderate strain Δ 15.5
T06 T06	29	7 Front 7	D Reject / artefact	Z25403962 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 324.4 · logP 4.45 · TPSA 61.6	38.0	0.51	3.1902	-1.0198	1	16.84	324.4	4.45	61.6	2.028	0.37	0.50	0.70	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 16.8
T06 T06	30	8 Front 8	D Reject / artefact	Z2235799010 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 241.3 · logP 1.56 · TPSA 63.7	53.6	0.64	1.8394	-1.1560	0	23.42	241.3	1.56	63.7	3.584	0.58	0.67	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 2 protein contact clashes; high strain Δ 23.4
T06 T06	31	8 Front 8	D Reject / artefact	Z56776366 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 304.8 · logP 4.52 · TPSA 37.9	48.6	0.53	2.9039	-1.0997	0	15.19	304.8	4.52	37.9	1.909	0.37	0.64	0.72	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 15.2
T06 T06	32	8 Front 8	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	45.8	0.33	4.8616	-1.0022	0	10.06	272.3	4.17	37.3	2.223	0.55	0.58	0.72	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 12 clashes; 11 protein contact clashes
T06 T06	33	8 Front 8	D Reject / artefact	TC551 native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 352.4 · logP 0.38 · TPSA 139.9	45.1	0.58	2.1865	-1.0186	1	11.91	352.4	0.38	139.9	3.526	0.66	0.65	0.51	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 4 protein contact clashes
T06 T06	34	8 Front 8	D Reject / artefact	Z363947306 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 353.8 · logP 4.22 · TPSA 59.2	44.7	0.53	2.5128	-0.9679	0	10.79	353.8	4.22	59.2	2.569	0.25	0.50	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 8 clashes; 5 protein contact clashes
T06 T06	35	8 Front 8	D Reject / artefact	Z48851593 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 315.4 · logP 3.72 · TPSA 53.2	48.6	0.59	1.3338	-0.9921	0	12.67	315.4	3.72	53.2	3.688	0.44	0.57	0.74	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 5 clashes; 3 protein contact clashes; moderate strain Δ 12.7
T06 T06	36	8 Front 8	D Reject / artefact	NMT-TY0409 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	49.1	0.59	2.4431	-1.1543	0	16.41	313.4	0.81	147.1	2.765	0.45	0.69	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; moderate strain Δ 16.4
T06 T06	37	8 Front 8	D Reject / artefact	Z2315576259 Hydrophobic burial looks adequate: 10% exposed (2/21 atoms). No penalty flagged. reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 292.4 · logP 3.46 · TPSA 4.4	33.6	0.64	0.4899	-0.9830	2	10.88	292.4	3.46	4.4	3.865	0.59	0.50	0.82	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes
T06 T06	38	8 Front 8	D Reject / artefact	ulfkktlib_1301 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 337.8 · logP 3.30 · TPSA 76.4	31.6	0.59	1.3382	-0.9499	2	13.03	337.8	3.30	76.4	2.338	0.44	0.50	0.90	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; moderate strain Δ 13.0
T06 T06	39	9 Front 9	D Reject / artefact	OHD_MV-11 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 245.3 · logP 1.29 · TPSA 77.5	55.3	0.61	2.2170	-1.1778	0	21.47	245.3	1.29	77.5	3.163	0.64	0.79	0.79	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 21.5
T06 T06	40	9 Front 9	D Reject / artefact	Z56786752 native-like contacts, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 269.2 · logP -1.00 · TPSA 119.3	49.4	0.57	2.3037	-1.0810	1	17.18	269.2	-1.00	119.3	3.794	0.90	0.75	0.64	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 3 clashes; 6 protein contact clashes; moderate strain Δ 17.2
T06 T06	41	9 Front 9	D Reject / artefact	OHD_TC1_122 well-buried hydrophobics reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 241.3 · logP 0.85 · TPSA 69.0	49.5	0.51	3.8830	-1.2477	0	16.90	241.3	0.85	69.0	4.636	0.64	0.64	0.71	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 7 clashes; 10 protein contact clashes; moderate strain Δ 16.9
T06 T06	42	9 Front 9	D Reject / artefact	Z1501480416 well-buried hydrophobics, clean safety profile, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 295.7 · logP 0.13 · TPSA 118.7	54.1	0.63	2.6641	-1.2927	0	28.71	295.7	0.13	118.7	3.175	0.76	0.53	0.76	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 28.7
T06 T06	43	9 Front 9	D Reject / artefact	ulfkktlib_3902 well-buried hydrophobics, native-like contacts reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 259.4 · logP 1.01 · TPSA 66.3	48.5	0.55	2.9674	-1.1377	0	23.11	259.4	1.01	66.3	4.106	0.61	0.66	0.71	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 23.1
T06 T06	44	9 Front 9	D Reject / artefact	OHD_TC2_69 native-like contacts, clean safety profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 282.3 · logP -1.68 · TPSA 111.0	49.1	0.64	1.2774	-1.0596	1	27.98	282.3	-1.68	111.0	3.939	0.87	0.74	0.52	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 4 clashes; 1 protein contact clash; high strain Δ 28.0
T06 T06	45	9 Front 9	D Reject / artefact	Z2940609369 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	46.5	0.39	5.1640	-1.1849	0	10.73	271.3	2.23	72.7	2.818	0.55	0.58	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 11 clashes; 13 protein contact clashes
T06 T06	46	9 Front 9	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	51.6	0.53	2.9125	-1.0945	0	22.25	296.3	-0.68	170.0	2.520	0.66	0.71	0.47	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Alerts x1, Geometry warning, geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 22.3
T06 T06	47	9 Front 9	D Reject / artefact	KB_HAT_150 well-buried hydrophobics, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 329.8 · logP 3.78 · TPSA 58.6	44.6	0.45	3.4800	-1.0224	0	14.80	329.8	3.78	58.6	2.389	0.44	0.44	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; moderate strain Δ 14.8
T06 T06	48	9 Front 9	D Reject / artefact	Z26190985 reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 345.4 · logP 1.28 · TPSA 95.6	42.6	0.59	2.1231	-1.0081	1	22.81	345.4	1.28	95.6	2.502	0.64	0.43	0.88	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 10 clashes; 1 protein contact clash; high strain Δ 22.8
T06 T06	49	10 Front 10	D Reject / artefact	NMT-TY0404 well-buried hydrophobics, native-like contacts, reasonable synthesis profile reject · Major geometry or chemistry red flags make this pose unreliable for prioritization. MW 298.3 · logP 1.23 · TPSA 121.1	52.3	0.59	2.2601	-1.1177	0	25.92	298.3	1.23	121.1	2.525	0.58	0.66	0.63	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 25.9
T06 T06	50	10 Front 10	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	54.6	0.53	3.3374	-1.1914	0	21.04	281.3	-0.26	144.0	2.358	0.63	0.87	0.61	Not available FreeSASA was expected, but no SASA metrics were cached for this pose.	Geometry warning, geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 21.0

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.