Published result; transcribed, not reproduced.
1 evaluation · 10 results. Different protocols are not a single leaderboard.
Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) · Dataset: GPCRrecent, 16 GPCR targets
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 | AUROC (AUROC, mean over the 16 GPCRrecent targets) | AUROC (AUROC, median over the 16 GPCRrecent targets) | Bedroc (BEDROC with alpha = 80.5, mean over the 16 GPCRrecent targets) | Bedroc (BEDROC with alpha = 80.5, median over the 16 GPCRrecent 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, median over the 16 GPCRrecent targets) | 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, median over the 16 GPCRrecent 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, median over the 16 GPCRrecent targets) |
|---|---|---|---|---|---|---|---|---|---|---|
| Gnina (Vina) docking baselineEvaluation | 0.635 | 0.612 | 0.083 | 0.067 | 3.8 | 3.31 | 3.65 | 3.33 | 2.73 | 2.1 |
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| 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 checkedMethods, coverage and sourceGnina (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 checkedMethods, coverage and sourceGnina (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 checkedMethods, coverage and sourceGnina (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 checkedMethods, coverage and sourceGnina (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 checkedMethods, coverage and sourceGnina (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 checkedMethods, coverage and sourceGnina (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 checkedMethods, coverage and sourceGnina (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 checkedMethods, coverage and sourceGnina (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 checkedMethods, coverage and sourceGnina (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 checkedMethods, coverage and sourceGnina (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) |
Source checking is not independent reproduction. Release 2026-10-22-1b7cf027e4f6.
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GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3)
Metadata review: source checked. Unreported conditions prevent automatic comparisons.
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Reproducing this published result requires matching its model configuration, data, split and scorer. Source checking or a successful smoke test does not establish score reproduction.
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18 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Comparison: adaptation None; pretrained models and default or recommended settings Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 3, row 'Gnina (Vina)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: aggregation Mean and median of the per-target metric over the targets Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 3, row 'Gnina (Vina)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: budget Not reported Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 3, row 'Gnina (Vina)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | missing or unspecified No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: dataset version GPCRrecent as distributed at https://zenodo.org/records/16826965 Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 3, row 'Gnina (Vina)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: inputs Protein sequence and ligand SMILES with pre-computed MSAs; docking and rescoring arms use a PDB structure prepared with the Protein Preparation Wizard Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 3, row 'Gnina (Vina)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: metric implementation AUROC, BEDROC with alpha = 80.5 (the top 2% of the ranked list contributes 80% of the score), and enrichment factors at 0.5%, 1% and 5%, each reported as the mean and the median over targets. EFx% is the ratio of true positives found in the top x% of the ranked compounds relative to random selection. Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 3, row 'Gnina (Vina)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: population 16 GPCR targets, BindingDB actives and TocoDecoy-generated decoys at 1:50 Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 3, row 'Gnina (Vina)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: protocol id hitdisc-20261022-protocol-shen-gpcrrecent-16 Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 3, row 'Gnina (Vina)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Comparison: split All 16 evaluated targets; no training or test split applies Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 3, row 'Gnina (Vina)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Origin author_reported Context-only references | Shen et al. 2025, Chemical Science (Europe PMC full text) Table 3, row 'Gnina (Vina)' Version: PMC12704515 (Chem Sci, published 2025-12-11) | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
Release 2026-10-22-1b7cf027e4f6 · Record review: source checked
Stable ID: hitdisc-20261022-eval-gpcrrecent-dock-gnina-vina-16t