CASP16 pharmaceutical affinity series L3000, autotaxin ligands with experimental affinities.
9 evaluations · 54 results. Different protocols are not a single leaderboard.
Applied filters: All linked evaluations
| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Configuration: Boltz2 (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.745 Concordance index (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceBoltz2 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 'Boltz2', series 'L3000', column 'CI' (text-layer line 832) |
| Configuration: Boltz2 (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 1.03 MSE (PLABench casp16-L3000) unit-unreported · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceBoltz2 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 'Boltz2', series 'L3000', column 'MSE' (text-layer line 832) |
| Configuration: Boltz2 (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.67 Pearson (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceBoltz2 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 'Boltz2', series 'L3000', column 'Pearson' (text-layer line 832) |
| Configuration: Boltz2 (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.356 Modified squared correlation (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceBoltz2 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 'Boltz2', series 'L3000', column 'rm2' (text-layer line 832) |
| Configuration: Boltz2 (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 1.02 RMSE (PLABench casp16-L3000) unit-unreported · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceBoltz2 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 'Boltz2', series 'L3000', column 'RMSE' (text-layer line 832) |
| Configuration: Boltz2 (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.67 Spearman (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceBoltz2 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 'Boltz2', series 'L3000', column 'Spearman' (text-layer line 832) |
| Configuration: DeepDTA (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.668 Concordance index (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceDeepDTA 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 'DeepDTA', series 'L3000', column 'CI' (text-layer line 838) |
| Configuration: DeepDTA (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 1.58 MSE (PLABench casp16-L3000) unit-unreported · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceDeepDTA 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 'DeepDTA', series 'L3000', column 'MSE' (text-layer line 838) |
| Configuration: DeepDTA (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.485 Pearson (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceDeepDTA 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 'DeepDTA', series 'L3000', column 'Pearson' (text-layer line 838) |
| Configuration: DeepDTA (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.2 Modified squared correlation (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceDeepDTA 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 'DeepDTA', series 'L3000', column 'rm2' (text-layer line 838) |
| Configuration: DeepDTA (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 1.26 RMSE (PLABench casp16-L3000) unit-unreported · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceDeepDTA 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 'DeepDTA', series 'L3000', column 'RMSE' (text-layer line 838) |
| Configuration: DeepDTA (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.475 Spearman (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceDeepDTA 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 'DeepDTA', series 'L3000', column 'Spearman' (text-layer line 838) |
| 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) |
| Configuration: FLOWR.ROOT (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.744 Concordance index (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceFLOWR.ROOT 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 'FLOWR.ROOT', series 'L3000', column 'CI' (text-layer line 834) |
| Configuration: FLOWR.ROOT (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.73 MSE (PLABench casp16-L3000) unit-unreported · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceFLOWR.ROOT 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 'FLOWR.ROOT', series 'L3000', column 'MSE' (text-layer line 834) |
| Configuration: FLOWR.ROOT (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.661 Pearson (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceFLOWR.ROOT 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 'FLOWR.ROOT', series 'L3000', column 'Pearson' (text-layer line 834) |
| Configuration: FLOWR.ROOT (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.432 Modified squared correlation (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceFLOWR.ROOT 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 'FLOWR.ROOT', series 'L3000', column 'rm2' (text-layer line 834) |
| Configuration: FLOWR.ROOT (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.854 RMSE (PLABench casp16-L3000) unit-unreported · lower Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceFLOWR.ROOT 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 'FLOWR.ROOT', series 'L3000', column 'RMSE' (text-layer line 834) |
| Configuration: FLOWR.ROOT (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.669 Spearman (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceFLOWR.ROOT 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 'FLOWR.ROOT', series 'L3000', column 'Spearman' (text-layer line 834) |
| Configuration: Graph_RG (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L3000 affinity Dataset: CASP16 ligand affinity series L3000 (autotaxin) | 0.723 Concordance index (PLABench casp16-L3000) unitless · higher Uncertainty: Not reported by the source Coverage: Not reported scored / Not reported eligible | Independent external evaluation · Source checkedMethods, coverage and sourceGraph_RG 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 'Graph_RG', series 'L3000', column 'CI' (text-layer line 835) |
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6 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Population 123 ligands (autotaxin) Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3; Figure 2 Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Source location Table 3; Figure 2 Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3; Figure 2 Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Split Full series Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3; Figure 2 Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Version CASP16 protein-ligand affinity challenge Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3; Figure 2 Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Description CASP16 pharmaceutical affinity series L3000, autotaxin ligands with experimental affinities. Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3; Figure 2 Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | not individually reviewed No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Name CASP16 ligand affinity series L3000 (autotaxin) Context-only references | Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction Table 3; Figure 2 Version: bioRxiv 10.64898/2026.09.17.752433v1 (posted 2026-09-23); 30-page PDF | not individually reviewed No individual claim review recorded 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-data-casp16-l3000