Published comparison transcribed from the pinned source; not reproduced.
1 evaluation · 6 results. Different protocols are not a single leaderboard.
Protocol: PLABench CASP16 L3000 affinity · Dataset: CASP16 ligand affinity series L3000 (autotaxin)
Sorted by Concordance index (PLABench casp16-L3000) (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 | Concordance index (PLABench casp16-L3000) | Modified squared correlation (PLABench casp16-L3000) | MSE (PLABench casp16-L3000) | Pearson (PLABench casp16-L3000) | RMSE (PLABench casp16-L3000) | Spearman (PLABench casp16-L3000) |
|---|---|---|---|---|---|---|
| FlowDock (CASP16 and ChEMBL35 evaluation, PLABench)Evaluation | 0.674 | 0.178 | 1.32 | 0.462 | 1.15 | 0.49 |
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Configuration: FlowDock (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.674 Concordance index (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFlowDock on PLABench casp16-L3000 lit-interactions-20261011-leakctl-protocol-casp16-l3000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FlowDock', series 'L3000', column 'CI' (text-layer line 833) |
| Configuration: FlowDock (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 1.32 MSE (PLABench casp16-L3000) unit-unreported · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFlowDock on PLABench casp16-L3000 lit-interactions-20261011-leakctl-protocol-casp16-l3000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FlowDock', series 'L3000', column 'MSE' (text-layer line 833) |
| Configuration: FlowDock (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.462 Pearson (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFlowDock on PLABench casp16-L3000 lit-interactions-20261011-leakctl-protocol-casp16-l3000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FlowDock', series 'L3000', column 'Pearson' (text-layer line 833) |
| Configuration: FlowDock (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.178 Modified squared correlation (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFlowDock on PLABench casp16-L3000 lit-interactions-20261011-leakctl-protocol-casp16-l3000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FlowDock', series 'L3000', column 'rm2' (text-layer line 833) |
| Configuration: FlowDock (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 1.15 RMSE (PLABench casp16-L3000) unit-unreported · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFlowDock on PLABench casp16-L3000 lit-interactions-20261011-leakctl-protocol-casp16-l3000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FlowDock', series 'L3000', column 'RMSE' (text-layer line 833) |
| Configuration: FlowDock (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.49 Spearman (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceFlowDock on PLABench casp16-L3000 lit-interactions-20261011-leakctl-protocol-casp16-l3000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FlowDock', series 'L3000', column 'Spearman' (text-layer line 833) |
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PLABench CASP16 L3000 affinity
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18 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Comparison: adaptation Published model applied without retraining Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3 row 'FlowDock', column group 'series 'L3000'' Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | 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 Not reported Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3 row 'FlowDock', column group 'series 'L3000'' Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | 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: budget Not reported Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3 row 'FlowDock', column group 'series 'L3000'' Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | 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 PLABench bioRxiv v1 Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3 row 'FlowDock', column group 'series 'L3000'' Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | 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 AlphaFold3-predicted protein-ligand complex structure Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3 row 'FlowDock', column group 'series 'L3000'' Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | 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 As defined in Methods, 'Evaluation metrics' Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3 row 'FlowDock', column group 'series 'L3000'' Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | 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 123 ligands (autotaxin, CASP16 series L3000) Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3 row 'FlowDock', column group 'series 'L3000'' Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | 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 lit-interactions-20261011-leakctl-protocol-casp16-l3000 Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3 row 'FlowDock', column group 'series 'L3000'' Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | 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 casp16-L3000 Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3 row 'FlowDock', column group 'series 'L3000'' Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | 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 | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3 row 'FlowDock', column group 'series 'L3000'' Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | 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 2026-10-23-5347695500ed · Record review: source checked
Stable ID: lit-interactions-20261011-leakctl-eval-flowdock-casp16-l3000