Configuration

Gnina (Vina) docking baseline

Docks a compound into the prepared receptor and ranks the library by the Vina score of a Gnina docking pose.

Overview

An explanatory profile has not yet been reviewed for this record.

Consult the linked sources for architecture or protocol details. Missing evidence is not evidence of a missing capability.

Evaluations and results

3 evaluations · 32 results. Different protocols are not a single leaderboard.

Sorted by AUROC (AUROC, mean over the 16 GPCRrecent targets) (higher is better). The best value in each column is highlighted. Decimals are rounded for display; each value links to the printed value and its source.

Tested configuration	Protocol and dataset	AUROC (AUROC, mean over the 16 GPCRrecent targets)	AUROC (AUROC, mean over the 79 DEKOIS 2.0 targets)	AUROC (AUROC, median over the 16 GPCRrecent targets)	AUROC (AUROC, median over the 79 DEKOIS 2.0 targets)	Bedroc (BEDROC with alpha = 80.5, mean over the 16 GPCRrecent targets)	Bedroc (BEDROC with alpha = 80.5, mean over the 79 DEKOIS 2.0 targets)	Bedroc (BEDROC with alpha = 80.5, median over the 16 GPCRrecent targets)	Bedroc (BEDROC with alpha = 80.5, median over the 79 DEKOIS 2.0 targets)	Enrichment factor (EF at the top 0.5% of the ranked library, mean over the 16 GPCRrecent targets)	Enrichment factor (EF at the top 0.5% of the ranked library, mean over the 79 DEKOIS 2.0 targets)	Enrichment factor (EF at the top 0.5% of the ranked library, median over the 16 GPCRrecent targets)	Enrichment factor (EF at the top 0.5% of the ranked library, median over the 79 DEKOIS 2.0 targets)	Enrichment factor (EF at the top 1% of the ranked library, averaged over the five targets)	Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target ESR_ago)	Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target ESR_antago)	Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target MAPK1)	Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target PPARG)	Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target TP53)	Enrichment factor (EF at the top 1% of the ranked library, mean over the 16 GPCRrecent targets)	Enrichment factor (EF at the top 1% of the ranked library, mean over the 79 DEKOIS 2.0 targets)	Enrichment factor (EF at the top 1% of the ranked library, median over the 16 GPCRrecent targets)	Enrichment factor (EF at the top 1% of the ranked library, median over the 79 DEKOIS 2.0 targets)	Enrichment factor (EF at the top 5% of the ranked library, mean over the 16 GPCRrecent targets)	Enrichment factor (EF at the top 5% of the ranked library, mean over the 79 DEKOIS 2.0 targets)	Enrichment factor (EF at the top 5% of the ranked library, median over the 16 GPCRrecent targets)	Enrichment factor (EF at the top 5% of the ranked library, median over the 79 DEKOIS 2.0 targets)	Normalized enrichment factor (NEF at the top 1% of the ranked library, averaged over the five targets)	Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target ESR_ago)	Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target ESR_antago)	Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target MAPK1)	Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target PPARG)	Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target TP53)
Gnina (Vina) docking baselineEvaluation	GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3), GPCRrecent, 16 GPCR targets	0.635	Not reported	0.612	Not reported	0.083	Not reported	0.067	Not reported	3.8	Not reported	3.31	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	3.65	Not reported	3.33	Not reported	2.73	Not reported	2.1	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported
Gnina (Vina) docking baselineEvaluation	DEKOIS 2.0 screening with co-folding confidence scores against docking tools (Shen et al. 2025 Table 1), DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	Not reported	0.653	Not reported	0.659	Not reported	0.164	Not reported	0.105	Not reported	6.17	Not reported	4.43	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	5.16	Not reported	2.38	Not reported	3.12	Not reported	2.5	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported
Gnina (Vina) docking baselineEvaluation	LIT-PCBA five-target screening (Shen et al. 2025 Table 4), LIT-PCBA five-target subset as scored by Shen et al. 2025	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	2.82	7.69	3.88	1.3	0	1.25	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	Not reported	0.038	0.077	0.078	0.013	0	0.023

All 32 result rows with coverage, uncertainty and sources

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Tested model or methodProtocolDatasetEvaluation setupMetricEvidence origin

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Exact evaluated configurations and original reported results
Tested configuration	Protocol and dataset	Finding	Evidence and details
Configuration: Gnina (Vina) docking baseline	Protocol: DEKOIS 2.0 screening with co-folding confidence scores against docking tools (Shen et al. 2025 Table 1) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	0.653 AUROC (AUROC, mean over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on DEKOIS 2.0 (Shen et al. 2025 Table 1) hitdisc-20261022-protocol-shen-dekois-builtin Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 1, row 'Gnina (Vina)', column 'AUROC' (Mean)
Configuration: Gnina (Vina) docking baseline	Protocol: DEKOIS 2.0 screening with co-folding confidence scores against docking tools (Shen et al. 2025 Table 1) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	0.659 AUROC (AUROC, median over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on DEKOIS 2.0 (Shen et al. 2025 Table 1) hitdisc-20261022-protocol-shen-dekois-builtin Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 1, row 'Gnina (Vina)', column 'AUROC' (Med)
Configuration: Gnina (Vina) docking baseline	Protocol: DEKOIS 2.0 screening with co-folding confidence scores against docking tools (Shen et al. 2025 Table 1) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	0.164 Bedroc (BEDROC with alpha = 80.5, mean over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on DEKOIS 2.0 (Shen et al. 2025 Table 1) hitdisc-20261022-protocol-shen-dekois-builtin Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 1, row 'Gnina (Vina)', column 'BEDROC (α = 80.5)' (Mean)
Configuration: Gnina (Vina) docking baseline	Protocol: DEKOIS 2.0 screening with co-folding confidence scores against docking tools (Shen et al. 2025 Table 1) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	0.105 Bedroc (BEDROC with alpha = 80.5, median over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on DEKOIS 2.0 (Shen et al. 2025 Table 1) hitdisc-20261022-protocol-shen-dekois-builtin Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 1, row 'Gnina (Vina)', column 'BEDROC (α = 80.5)' (Med)
Configuration: Gnina (Vina) docking baseline	Protocol: DEKOIS 2.0 screening with co-folding confidence scores against docking tools (Shen et al. 2025 Table 1) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	6.17 Enrichment factor (EF at the top 0.5% of the ranked library, mean over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on DEKOIS 2.0 (Shen et al. 2025 Table 1) hitdisc-20261022-protocol-shen-dekois-builtin Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 1, row 'Gnina (Vina)', column 'EF0.5%' (Mean)
Configuration: Gnina (Vina) docking baseline	Protocol: DEKOIS 2.0 screening with co-folding confidence scores against docking tools (Shen et al. 2025 Table 1) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	4.43 Enrichment factor (EF at the top 0.5% of the ranked library, median over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on DEKOIS 2.0 (Shen et al. 2025 Table 1) hitdisc-20261022-protocol-shen-dekois-builtin Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 1, row 'Gnina (Vina)', column 'EF0.5%' (Med)
Configuration: Gnina (Vina) docking baseline	Protocol: DEKOIS 2.0 screening with co-folding confidence scores against docking tools (Shen et al. 2025 Table 1) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	5.16 Enrichment factor (EF at the top 1% of the ranked library, mean over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on DEKOIS 2.0 (Shen et al. 2025 Table 1) hitdisc-20261022-protocol-shen-dekois-builtin Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 1, row 'Gnina (Vina)', column 'EF1%' (Mean)
Configuration: Gnina (Vina) docking baseline	Protocol: DEKOIS 2.0 screening with co-folding confidence scores against docking tools (Shen et al. 2025 Table 1) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	2.38 Enrichment factor (EF at the top 1% of the ranked library, median over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on DEKOIS 2.0 (Shen et al. 2025 Table 1) hitdisc-20261022-protocol-shen-dekois-builtin Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 1, row 'Gnina (Vina)', column 'EF1%' (Med)
Configuration: Gnina (Vina) docking baseline	Protocol: DEKOIS 2.0 screening with co-folding confidence scores against docking tools (Shen et al. 2025 Table 1) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	3.12 Enrichment factor (EF at the top 5% of the ranked library, mean over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on DEKOIS 2.0 (Shen et al. 2025 Table 1) hitdisc-20261022-protocol-shen-dekois-builtin Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 1, row 'Gnina (Vina)', column 'EF5%' (Mean)
Configuration: Gnina (Vina) docking baseline	Protocol: DEKOIS 2.0 screening with co-folding confidence scores against docking tools (Shen et al. 2025 Table 1) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	2.5 Enrichment factor (EF at the top 5% of the ranked library, median over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on DEKOIS 2.0 (Shen et al. 2025 Table 1) hitdisc-20261022-protocol-shen-dekois-builtin Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 1, row 'Gnina (Vina)', column 'EF5%' (Med)
Configuration: Gnina (Vina) docking baseline	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	0.635 AUROC (AUROC, mean over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Gnina (Vina)', column 'AUROC' (Mean)
Configuration: Gnina (Vina) docking baseline	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	0.612 AUROC (AUROC, median over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Gnina (Vina)', column 'AUROC' (Med)
Configuration: Gnina (Vina) docking baseline	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	0.083 Bedroc (BEDROC with alpha = 80.5, mean over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Gnina (Vina)', column 'BEDROC (α = 80.5)' (Mean)
Configuration: Gnina (Vina) docking baseline	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	0.067 Bedroc (BEDROC with alpha = 80.5, median over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Gnina (Vina)', column 'BEDROC (α = 80.5)' (Med)
Configuration: Gnina (Vina) docking baseline	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	3.8 Enrichment factor (EF at the top 0.5% of the ranked library, mean over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Gnina (Vina)', column 'EF0.5%' (Mean)
Configuration: Gnina (Vina) docking baseline	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	3.31 Enrichment factor (EF at the top 0.5% of the ranked library, median over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Gnina (Vina)', column 'EF0.5%' (Med)
Configuration: Gnina (Vina) docking baseline	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	3.65 Enrichment factor (EF at the top 1% of the ranked library, mean over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Gnina (Vina)', column 'EF1%' (Mean)
Configuration: Gnina (Vina) docking baseline	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	3.33 Enrichment factor (EF at the top 1% of the ranked library, median over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Gnina (Vina)', column 'EF1%' (Med)
Configuration: Gnina (Vina) docking baseline	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	2.73 Enrichment factor (EF at the top 5% of the ranked library, mean over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Gnina (Vina)', column 'EF5%' (Mean)
Configuration: Gnina (Vina) docking baseline	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	2.1 Enrichment factor (EF at the top 5% of the ranked library, median over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Gnina (Vina)', column 'EF5%' (Med)
Configuration: Gnina (Vina) docking baseline	Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025	2.82 Enrichment factor (EF at the top 1% of the ranked library, averaged over the five targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Gnina (Vina)', column 'Average' (EF1%)
Configuration: Gnina (Vina) docking baseline	Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025	0.038 Normalized enrichment factor (NEF at the top 1% of the ranked library, averaged over the five targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Gnina (Vina)', column 'Average' (NEF1%)
Configuration: Gnina (Vina) docking baseline	Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025	7.69 Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target ESR_ago) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Gnina (Vina)', column 'ESR_ago' (EF1%)
Configuration: Gnina (Vina) docking baseline	Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025	0.077 Normalized enrichment factor (NEF at the top 1% of the ranked library, LIT-PCBA target ESR_ago) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Gnina (Vina)', column 'ESR_ago' (NEF1%)
Configuration: Gnina (Vina) docking baseline	Protocol: LIT-PCBA five-target screening (Shen et al. 2025 Table 4) Dataset: LIT-PCBA five-target subset as scored by Shen et al. 2025	3.88 Enrichment factor (EF at the top 1% of the ranked library, LIT-PCBA target ESR_antago) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Gnina (Vina) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4) hitdisc-20261022-protocol-shen-litpcba5 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 4, row 'Gnina (Vina)', column 'ESR_antago' (EF1%)

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Shen et al. 2025, Chemical Science (Europe PMC full text) · Original source · PMC12704515 (Chem Sci, published 2025-12-11)

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Stable ID: hitdisc-20261022-config-dock-gnina-vina

areas: molecular-interactions
contexts: research
method types: conventional_pipeline
reported name: Gnina (Vina)
configuration type: paper_evaluation
foundation model eligible: false
review: method: scope-review; automated-source-review; reviewer: claude; reviewer note: Claude review agent, independent of the extraction agent; no human review claimed; date: 2026-10-22; method note: Read the record against the pinned sources and against docs/use-cases.md and docs/record-contract.md.; note: Record checked against the pinned source and the record contract. Transcription checked; not reproduced and not reviewed by a human scientist.; artifact sha256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8; retrieval url: https://www.ebi.ac.uk/europepmc/webservices/rest/PMC12704515/fullTextXML; receipt: data/omics/use-case-coverage-hitdisc-20261022/review.json
version: Gnina version 1.3
parameters: Binding box defined from the crystallised ligand; remaining parameters at default settings
source locator: Methods 'Baseline docking results'

Related records

configuration of: Gnina
system: Gnina (Vina) on DEKOIS 2.0 (Shen et al. 2025 Table 1)
system: Gnina (Vina) on GPCRrecent (Shen et al. 2025 Table 3)
system: Gnina (Vina) on the LIT-PCBA five-target subset (Shen et al. 2025 Table 4)

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