Training uses 3,772 PDBbind-2016 refined-set complexes after removal of the 285-complex core test set. CASF separates scoring, ranking and docking power.
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1 evaluation · 2 results. Different protocols are not a single leaderboard.
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| Tested configuration | Protocol and dataset | Finding | Evidence and details |
|---|---|---|---|
| Configuration: AK-score-single · 0.0007 | Protocol: PDBbind-2016 core set (Protein–ligand binding affinity scoring) Dataset: PDBbind-2016 core set | 1.13 MAE kcal/mol · lower Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceAK-score-single · 0.0007: PDBbind-2016 core set Training uses 3,772 PDBbind-2016 refined-set complexes after removal of the 285-complex core test set. CASF separates scoring, ranking and docking power. Aggregation: Not reported AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 1 (ijms-21-08424-t001), row 8 AK-score-single, column 3: PDBbind-2016 core set MAE |
| Configuration: AK-score-single · 0.0007 | Protocol: PDBbind-2016 core set (Protein–ligand binding affinity scoring) Dataset: PDBbind-2016 core set | 1.43 RMSE kcal/mol · lower Uncertainty: Not reported Coverage: Not reported scored / Not reported eligible | Author-reported evaluation · Source checkedMethods, coverage and sourceAK-score-single · 0.0007: PDBbind-2016 core set Training uses 3,772 PDBbind-2016 refined-set complexes after removal of the 285-complex core test set. CASF separates scoring, ranking and docking power. Aggregation: Not reported AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 1 (ijms-21-08424-t001), row 8 AK-score-single, column 4: PDBbind-2016 core set RMSE |
Source checking is not independent reproduction. Release 2026-09-29-06401fd5b220.
Training uses 3,772 PDBbind-2016 refined-set complexes after removal of the 285-complex core test set. CASF separates scoring, ranking and docking power.
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20 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| attributes.comparison.adaptation Table-specific network configuration; learning rate 0.0007 Context-only references | AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Assessment of prediction accuracy of ResNext-ensemble, ResNext, and K DEEP using the PDBbind-2016 dataset and mean absolute error and root mean square error metrics.; Table 1 (ijms-21-08424-t001), row 2 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 3 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 4 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 5 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 6 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 7 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 8 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 9 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 10 AK-score-ensemble, column 3: PDBbind-2016 core set MAE Version: version of record | 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 |
| attributes.comparison.aggregation Not reported Context-only references | AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Assessment of prediction accuracy of ResNext-ensemble, ResNext, and K DEEP using the PDBbind-2016 dataset and mean absolute error and root mean square error metrics.; Table 1 (ijms-21-08424-t001), row 2 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 3 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 4 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 5 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 6 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 7 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 8 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 9 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 10 AK-score-ensemble, column 3: PDBbind-2016 core set MAE Version: version of record | 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 |
| attributes.comparison.budget Not reported Context-only references | AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Assessment of prediction accuracy of ResNext-ensemble, ResNext, and K DEEP using the PDBbind-2016 dataset and mean absolute error and root mean square error metrics.; Table 1 (ijms-21-08424-t001), row 2 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 3 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 4 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 5 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 6 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 7 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 8 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 9 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 10 AK-score-ensemble, column 3: PDBbind-2016 core set MAE Version: version of record | 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 |
| attributes.comparison.dataset_version Not reported Context-only references | AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Assessment of prediction accuracy of ResNext-ensemble, ResNext, and K DEEP using the PDBbind-2016 dataset and mean absolute error and root mean square error metrics.; Table 1 (ijms-21-08424-t001), row 2 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 3 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 4 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 5 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 6 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 7 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 8 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 9 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 10 AK-score-ensemble, column 3: PDBbind-2016 core set MAE Version: version of record | 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 |
| attributes.comparison.inputs Not reported Context-only references | AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Assessment of prediction accuracy of ResNext-ensemble, ResNext, and K DEEP using the PDBbind-2016 dataset and mean absolute error and root mean square error metrics.; Table 1 (ijms-21-08424-t001), row 2 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 3 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 4 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 5 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 6 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 7 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 8 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 9 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 10 AK-score-ensemble, column 3: PDBbind-2016 core set MAE Version: version of record | 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 |
| attributes.comparison.metric_implementation Not reported Context-only references | AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Assessment of prediction accuracy of ResNext-ensemble, ResNext, and K DEEP using the PDBbind-2016 dataset and mean absolute error and root mean square error metrics.; Table 1 (ijms-21-08424-t001), row 2 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 3 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 4 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 5 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 6 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 7 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 8 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 9 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 10 AK-score-ensemble, column 3: PDBbind-2016 core set MAE Version: version of record | 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 |
| attributes.comparison.population.count 285 Context-only references | AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Assessment of prediction accuracy of ResNext-ensemble, ResNext, and K DEEP using the PDBbind-2016 dataset and mean absolute error and root mean square error metrics.; Table 1 (ijms-21-08424-t001), row 2 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 3 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 4 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 5 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 6 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 7 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 8 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 9 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 10 AK-score-ensemble, column 3: PDBbind-2016 core set MAE Version: version of record | 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 |
| attributes.comparison.population.unit protein–ligand complexes Context-only references | AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Assessment of prediction accuracy of ResNext-ensemble, ResNext, and K DEEP using the PDBbind-2016 dataset and mean absolute error and root mean square error metrics.; Table 1 (ijms-21-08424-t001), row 2 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 3 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 4 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 5 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 6 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 7 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 8 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 9 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 10 AK-score-ensemble, column 3: PDBbind-2016 core set MAE Version: version of record | 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 |
| attributes.comparison.protocol_id paper-protocol-d2055666ed2da8d7d7 Context-only references | AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Assessment of prediction accuracy of ResNext-ensemble, ResNext, and K DEEP using the PDBbind-2016 dataset and mean absolute error and root mean square error metrics.; Table 1 (ijms-21-08424-t001), row 2 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 3 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 4 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 5 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 6 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 7 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 8 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 9 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 10 AK-score-ensemble, column 3: PDBbind-2016 core set MAE Version: version of record | 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 |
| attributes.comparison.split Training uses 3,772 PDBbind-2016 refined-set complexes after removal of the 285-complex core test set. CASF separates scoring, ranking and docking power. Context-only references | AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Assessment of prediction accuracy of ResNext-ensemble, ResNext, and K DEEP using the PDBbind-2016 dataset and mean absolute error and root mean square error metrics.; Table 1 (ijms-21-08424-t001), row 2 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 3 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 4 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 5 K DEEP, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 6 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 7 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 8 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 9 AK-score-single, column 3: PDBbind-2016 core set MAE; Table 1 (ijms-21-08424-t001), row 10 AK-score-ensemble, column 3: PDBbind-2016 core set MAE Version: version of record | 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 |
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Stable ID: paper-evaluation-d331b10bb68c050f76