Dataset

CASF-2016 docking

Dataset and cohort used in the cited comparison. Dataset population counts do not establish successful prediction coverage.

Dataset and evaluation context

A dataset supplies biological observations. The evaluation protocol defines how those observations are split, used and scored.

Evaluation results

Release 2026-09-17-d277315f7d76 · 9 evaluations · 27 metric rows. Different protocols are not a single leaderboard.

Evaluation setupMetricEvidence origin

Results grouped by the exact reported evaluation
Metric and finding	Coverage and uncertainty	Evidence
K DEEP · 0.0010: CASF-2016 docking Configuration: K DEEP · 0.0010Protocol: CASF-2016 docking (Protein–ligand binding affinity scoring)Dataset: CASF-2016 docking 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. Independent external evaluation · Evaluation metadata: needs review
44.6% Top 3 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 6 K DEEP, column 9: CASF-2016 docking Top 3 success Source checking is not independent reproduction.
24.8% Top 1 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 6 K DEEP, column 7: CASF-2016 docking Top 1 success Source checking is not independent reproduction.
36.3% Top 2 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 6 K DEEP, column 8: CASF-2016 docking Top 2 success Source checking is not independent reproduction.
AK-score-single · 0.0001: CASF-2016 docking Configuration: AK-score-single · 0.0001Protocol: CASF-2016 docking (Protein–ligand binding affinity scoring)Dataset: CASF-2016 docking 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. Author-reported evaluation · Evaluation metadata: needs review
34.9% Top 1 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 7 AK-score-single, column 7: CASF-2016 docking Top 1 success Source checking is not independent reproduction.
56.1% Top 3 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 7 AK-score-single, column 9: CASF-2016 docking Top 3 success Source checking is not independent reproduction.
AK-score-ensemble · 0.0007: CASF-2016 docking Configuration: AK-score-ensemble · 0.0007Protocol: CASF-2016 docking (Protein–ligand binding affinity scoring)Dataset: CASF-2016 docking 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. Author-reported evaluation · Evaluation metadata: needs review
59.7 % Top 3 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 11 AK-score-ensemble, column 9: CASF-2016 docking Top 3 success Source checking is not independent reproduction.
36.0 % Top 1 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 11 AK-score-ensemble, column 7: CASF-2016 docking Top 1 success Source checking is not independent reproduction.
51.4 % Top 2 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 11 AK-score-ensemble, column 8: CASF-2016 docking Top 2 success Source checking is not independent reproduction.
AK-score-single · 0.0005: CASF-2016 docking Configuration: AK-score-single · 0.0005Protocol: CASF-2016 docking (Protein–ligand binding affinity scoring)Dataset: CASF-2016 docking 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. Author-reported evaluation · Evaluation metadata: needs review
29.9% Top 1 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 8 AK-score-single, column 7: CASF-2016 docking Top 1 success Source checking is not independent reproduction.
54.0% Top 3 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 8 AK-score-single, column 9: CASF-2016 docking Top 3 success Source checking is not independent reproduction.
43.2% Top 2 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 8 AK-score-single, column 8: CASF-2016 docking Top 2 success Source checking is not independent reproduction.
AK-score-single · 0.0007: CASF-2016 docking Configuration: AK-score-single · 0.0007Protocol: CASF-2016 docking (Protein–ligand binding affinity scoring)Dataset: CASF-2016 docking 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. Author-reported evaluation · Evaluation metadata: needs review
57.9% Top 3 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 9 AK-score-single, column 9: CASF-2016 docking Top 3 success Source checking is not independent reproduction.
47.1% Top 2 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 9 AK-score-single, column 8: CASF-2016 docking Top 2 success Source checking is not independent reproduction.
31.3% Top 1 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 9 AK-score-single, column 7: CASF-2016 docking Top 1 success Source checking is not independent reproduction.
AK-score-single · 0.0010: CASF-2016 docking Configuration: AK-score-single · 0.0010Protocol: CASF-2016 docking (Protein–ligand binding affinity scoring)Dataset: CASF-2016 docking 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. Author-reported evaluation · Evaluation metadata: needs review
43.9% Top 2 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 10 AK-score-single, column 8: CASF-2016 docking Top 2 success Source checking is not independent reproduction.
26.3% Top 1 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 10 AK-score-single, column 7: CASF-2016 docking Top 1 success Source checking is not independent reproduction.
54.0% Top 3 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 10 AK-score-single, column 9: CASF-2016 docking Top 3 success Source checking is not independent reproduction.
K DEEP · 0.0001: CASF-2016 docking Configuration: K DEEP · 0.0001Protocol: CASF-2016 docking (Protein–ligand binding affinity scoring)Dataset: CASF-2016 docking 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. Independent external evaluation · Evaluation metadata: needs review
24.8% Top 1 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 3 K DEEP, column 7: CASF-2016 docking Top 1 success Source checking is not independent reproduction.
38.5% Top 2 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 3 K DEEP, column 8: CASF-2016 docking Top 2 success Source checking is not independent reproduction.
K DEEP · 0.0006: CASF-2016 docking Configuration: K DEEP · 0.0006Protocol: CASF-2016 docking (Protein–ligand binding affinity scoring)Dataset: CASF-2016 docking 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. Independent external evaluation · Evaluation metadata: needs review
49.6% Top 3 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 5 K DEEP, column 9: CASF-2016 docking Top 3 success Source checking is not independent reproduction.
39.9% Top 2 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 5 K DEEP, column 8: CASF-2016 docking Top 2 success Source checking is not independent reproduction.
29.1% Top 1 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 5 K DEEP, column 7: CASF-2016 docking Top 1 success Source checking is not independent reproduction.
K DEEP · 0.0005: CASF-2016 docking Configuration: K DEEP · 0.0005Protocol: CASF-2016 docking (Protein–ligand binding affinity scoring)Dataset: CASF-2016 docking 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. Independent external evaluation · Evaluation metadata: needs review
49.6% Top 3 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 4 K DEEP, column 9: CASF-2016 docking Top 3 success Source checking is not independent reproduction.
29.1% Top 1 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 4 K DEEP, column 7: CASF-2016 docking Top 1 success Source checking is not independent reproduction.
39.9% Top 2 success Unit: percent · Direction: higher	Uncertainty: unreported Scored: Not reported · Eligible: Not reported	source checkedAK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Table 2 (ijms-21-08424-t002), row 4 K DEEP, column 8: CASF-2016 docking Top 2 success Source checking is not independent reproduction.

Evidence table

Trace each statement to its source and review. A context-only reference supports the record generally; it does not verify an individual field. Source checking does not reproduce an experiment.

One row per statement and cited source. Multiple citations are not independent evaluations. Shared locators are labelled explicitly.

6 evidence rows matching the loaded filters

Claims, original sources and review scope · Release 2026-09-17-d277315f7d76
Property and statement	Original source and location	Review and provenance
attributes.reported_population No value recorded Context-only references	AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Original source ↗ A comparison of prediction accuracy with the CASF-2016 dataset.; Table 2 (ijms-21-08424-t002), row 3 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 4 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 5 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 6 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 7 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 8 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 9 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 10 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 11 AK-score-ensemble, column 7: CASF-2016 docking Top 1 success Version: version of record Retrieved: 2026-09-16T10:44:03.436853+00:00	missing or unspecified No individual claim review recorded Audit details Field: `attributes.reported_population` Source artifact SHA-256: `40cfd28dcd587599768ec99a6590ec593486475ff01c7b1d1f229b44aa91bf8d` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
attributes.source_locator A comparison of prediction accuracy with the CASF-2016 dataset.; Table 2 (ijms-21-08424-t002), row 3 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 4 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 5 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 6 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 7 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 8 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 9 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 10 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 11 AK-score-ensemble, column 7: CASF-2016 docking Top 1 success Context-only references	AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Original source ↗ A comparison of prediction accuracy with the CASF-2016 dataset.; Table 2 (ijms-21-08424-t002), row 3 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 4 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 5 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 6 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 7 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 8 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 9 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 10 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 11 AK-score-ensemble, column 7: CASF-2016 docking Top 1 success Version: version of record Retrieved: 2026-09-16T10:44:03.436853+00:00	not individually reviewed No individual claim review recorded Audit details Field: `attributes.source_locator` Source artifact SHA-256: `40cfd28dcd587599768ec99a6590ec593486475ff01c7b1d1f229b44aa91bf8d` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
attributes.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 Original source ↗ A comparison of prediction accuracy with the CASF-2016 dataset.; Table 2 (ijms-21-08424-t002), row 3 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 4 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 5 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 6 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 7 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 8 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 9 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 10 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 11 AK-score-ensemble, column 7: CASF-2016 docking Top 1 success Version: version of record Retrieved: 2026-09-16T10:44:03.436853+00:00	not individually reviewed No individual claim review recorded Audit details Field: `attributes.split` Source artifact SHA-256: `40cfd28dcd587599768ec99a6590ec593486475ff01c7b1d1f229b44aa91bf8d` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
attributes.subset No value recorded Context-only references	AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Original source ↗ A comparison of prediction accuracy with the CASF-2016 dataset.; Table 2 (ijms-21-08424-t002), row 3 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 4 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 5 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 6 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 7 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 8 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 9 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 10 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 11 AK-score-ensemble, column 7: CASF-2016 docking Top 1 success Version: version of record Retrieved: 2026-09-16T10:44:03.436853+00:00	missing or unspecified No individual claim review recorded Audit details Field: `attributes.subset` Source artifact SHA-256: `40cfd28dcd587599768ec99a6590ec593486475ff01c7b1d1f229b44aa91bf8d` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
description Dataset and cohort used in the cited comparison. Dataset population counts do not establish successful prediction coverage. Context-only references	AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Original source ↗ A comparison of prediction accuracy with the CASF-2016 dataset.; Table 2 (ijms-21-08424-t002), row 3 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 4 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 5 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 6 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 7 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 8 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 9 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 10 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 11 AK-score-ensemble, column 7: CASF-2016 docking Top 1 success Version: version of record Retrieved: 2026-09-16T10:44:03.436853+00:00	not individually reviewed No individual claim review recorded Audit details Field: `description` Source artifact SHA-256: `40cfd28dcd587599768ec99a6590ec593486475ff01c7b1d1f229b44aa91bf8d` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
name CASF-2016 docking Context-only references	AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Original source ↗ A comparison of prediction accuracy with the CASF-2016 dataset.; Table 2 (ijms-21-08424-t002), row 3 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 4 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 5 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 6 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 7 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 8 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 9 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 10 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 11 AK-score-ensemble, column 7: CASF-2016 docking Top 1 success Version: version of record Retrieved: 2026-09-16T10:44:03.436853+00:00	not individually reviewed No individual claim review recorded Audit details Field: `name` Source artifact SHA-256: `40cfd28dcd587599768ec99a6590ec593486475ff01c7b1d1f229b44aa91bf8d` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact

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Sources and history

Release 2026-09-17-d277315f7d76 · Record review: needs review

AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Original source · version of record

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Technical metadata and extraction receipts

Stable ID: paper-dataset-30865ab989a9b4a55d

areas: molecular-interactions
tasks: Protein–ligand binding affinity scoring
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.
subset: Not reported
reported population: Not reported
source locator: A comparison of prediction accuracy with the CASF-2016 dataset.; Table 2 (ijms-21-08424-t002), row 3 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 4 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 5 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 6 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 7 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 8 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 9 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 10 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 11 AK-score-ensemble, column 7: CASF-2016 docking Top 1 success
missing metadata: manifest: unextracted; scored count: unreported
entity classification: review date: 2026-09-17; rationale: This record identifies a biological data collection or source-labelled evaluation cohort. Keep its dataset identity; split, assay, taxonomic level, candidate restrictions and comparison context remain attributes rather than automatically becoming new entity kinds.; source ids: akscore-2020; source locator: A comparison of prediction accuracy with the CASF-2016 dataset.; Table 2 (ijms-21-08424-t002), row 3 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 4 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 5 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 6 K DEEP, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 7 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 8 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 9 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 10 AK-score-single, column 7: CASF-2016 docking Top 1 success; Table 2 (ijms-21-08424-t002), row 11 AK-score-ensemble, column 7: CASF-2016 docking Top 1 success; ambiguities: None recorded

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dataset: K DEEP · 0.0001: CASF-2016 docking
dataset: K DEEP · 0.0010: CASF-2016 docking
dataset: AK-score-ensemble · 0.0007: CASF-2016 docking
dataset: AK-score-single · 0.0005: CASF-2016 docking
dataset: K DEEP · 0.0005: CASF-2016 docking
dataset: AK-score-single · 0.0001: CASF-2016 docking
dataset: K DEEP · 0.0006: CASF-2016 docking

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