CASP16 pharmaceutical affinity series L1000, chymase 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 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.618 Concordance index (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'Boltz2', series 'L1000', column 'CI' (text-layer line 832) |
| Configuration: Boltz2 (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.436 MSE (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'Boltz2', series 'L1000', column 'MSE' (text-layer line 832) |
| Configuration: Boltz2 (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.544 Pearson (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'Boltz2', series 'L1000', column 'Pearson' (text-layer line 832) |
| Configuration: Boltz2 (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.068 Modified squared correlation (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'Boltz2', series 'L1000', column 'rm2' (text-layer line 832) |
| Configuration: Boltz2 (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.66 RMSE (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'Boltz2', series 'L1000', column 'RMSE' (text-layer line 832) |
| Configuration: Boltz2 (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.382 Spearman (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'Boltz2', series 'L1000', column 'Spearman' (text-layer line 832) |
| Configuration: DeepDTA (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.566 Concordance index (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'DeepDTA', series 'L1000', column 'CI' (text-layer line 838) |
| Configuration: DeepDTA (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 1.02 MSE (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'DeepDTA', series 'L1000', column 'MSE' (text-layer line 838) |
| Configuration: DeepDTA (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | -0.195 Pearson (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'DeepDTA', series 'L1000', column 'Pearson' (text-layer line 838) |
| Configuration: DeepDTA (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | -0.008 Modified squared correlation (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'DeepDTA', series 'L1000', column 'rm2' (text-layer line 838) |
| Configuration: DeepDTA (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 1.01 RMSE (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'DeepDTA', series 'L1000', column 'RMSE' (text-layer line 838) |
| Configuration: DeepDTA (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.201 Spearman (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'DeepDTA', series 'L1000', column 'Spearman' (text-layer line 838) |
| Configuration: FlowDock (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.559 Concordance index (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FlowDock', series 'L1000', column 'CI' (text-layer line 833) |
| Configuration: FlowDock (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 2.56 MSE (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FlowDock', series 'L1000', column 'MSE' (text-layer line 833) |
| Configuration: FlowDock (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.142 Pearson (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FlowDock', series 'L1000', column 'Pearson' (text-layer line 833) |
| Configuration: FlowDock (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | -0.006 Modified squared correlation (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FlowDock', series 'L1000', column 'rm2' (text-layer line 833) |
| Configuration: FlowDock (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 1.6 RMSE (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FlowDock', series 'L1000', column 'RMSE' (text-layer line 833) |
| Configuration: FlowDock (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.14 Spearman (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FlowDock', series 'L1000', column 'Spearman' (text-layer line 833) |
| Configuration: FLOWR.ROOT (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.544 Concordance index (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FLOWR.ROOT', series 'L1000', column 'CI' (text-layer line 834) |
| Configuration: FLOWR.ROOT (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 1.38 MSE (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FLOWR.ROOT', series 'L1000', column 'MSE' (text-layer line 834) |
| Configuration: FLOWR.ROOT (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.222 Pearson (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FLOWR.ROOT', series 'L1000', column 'Pearson' (text-layer line 834) |
| Configuration: FLOWR.ROOT (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.03 Modified squared correlation (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FLOWR.ROOT', series 'L1000', column 'rm2' (text-layer line 834) |
| Configuration: FLOWR.ROOT (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 1.18 RMSE (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FLOWR.ROOT', series 'L1000', column 'RMSE' (text-layer line 834) |
| Configuration: FLOWR.ROOT (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.162 Spearman (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'FLOWR.ROOT', series 'L1000', column 'Spearman' (text-layer line 834) |
| Configuration: Graph_RG (CASP16 and ChEMBL35 evaluation, PLABench) | Protocol: PLABench CASP16 L1000 affinity Dataset: CASP16 ligand affinity series L1000 (chymase) | 0.625 Concordance index (PLABench casp16-L1000) 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-L1000 lit-interactions-20261011-leakctl-protocol-casp16-l1000 Aggregation: Not reported Leakage-controlled benchmarking reveals generalization limits of deep learning for protein-ligand binding affinity prediction · Table 3, row 'Graph_RG', series 'L1000', 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 17 ligands (chymase) 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 L1000, chymase 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 L1000 (chymase) 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-l1000