Dataset

PDBbind-2016 core set

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 · 18 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
AK-score-single · 0.0010: PDBbind-2016 core set Configuration: AK-score-single · 0.0010Protocol: PDBbind-2016 core set (Protein–ligand binding affinity scoring)Dataset: 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. Author-reported evaluation · Evaluation metadata: needs review
1.110 MAE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 9 AK-score-single, column 3: PDBbind-2016 core set MAE Source checking is not independent reproduction.
1.406 RMSE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 9 AK-score-single, column 4: PDBbind-2016 core set RMSE Source checking is not independent reproduction.
K DEEP · 0.0005: PDBbind-2016 core set Configuration: K DEEP · 0.0005Protocol: PDBbind-2016 core set (Protein–ligand binding affinity scoring)Dataset: 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. Independent external evaluation · Evaluation metadata: needs review
1.200 MAE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 3 K DEEP, column 3: PDBbind-2016 core set MAE Source checking is not independent reproduction.
1.519 RMSE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 3 K DEEP, column 4: PDBbind-2016 core set RMSE Source checking is not independent reproduction.
K DEEP · 0.0010: PDBbind-2016 core set Configuration: K DEEP · 0.0010Protocol: PDBbind-2016 core set (Protein–ligand binding affinity scoring)Dataset: 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. Independent external evaluation · Evaluation metadata: needs review
1.219 MAE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 5 K DEEP, column 3: PDBbind-2016 core set MAE Source checking is not independent reproduction.
1.536 RMSE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 5 K DEEP, column 4: PDBbind-2016 core set RMSE Source checking is not independent reproduction.
K DEEP · 0.0001: PDBbind-2016 core set Configuration: K DEEP · 0.0001Protocol: PDBbind-2016 core set (Protein–ligand binding affinity scoring)Dataset: 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. Independent external evaluation · Evaluation metadata: needs review
1.131 MAE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 2 K DEEP, column 3: PDBbind-2016 core set MAE Source checking is not independent reproduction.
1.462 RMSE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 2 K DEEP, column 4: PDBbind-2016 core set RMSE Source checking is not independent reproduction.
AK-score-ensemble · 0.0007: PDBbind-2016 core set Configuration: AK-score-ensemble · 0.0007Protocol: PDBbind-2016 core set (Protein–ligand binding affinity scoring)Dataset: 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. Author-reported evaluation · Evaluation metadata: needs review
1.014 MAE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 10 AK-score-ensemble, column 3: PDBbind-2016 core set MAE Source checking is not independent reproduction.
1.293 RMSE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 10 AK-score-ensemble, column 4: PDBbind-2016 core set RMSE Source checking is not independent reproduction.
K DEEP · 0.0006: PDBbind-2016 core set Configuration: K DEEP · 0.0006Protocol: PDBbind-2016 core set (Protein–ligand binding affinity scoring)Dataset: 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. Independent external evaluation · Evaluation metadata: needs review
1.534 RMSE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 4 K DEEP, column 4: PDBbind-2016 core set RMSE Source checking is not independent reproduction.
1.164 MAE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 4 K DEEP, column 3: PDBbind-2016 core set MAE Source checking is not independent reproduction.
AK-score-single · 0.0007: PDBbind-2016 core set Configuration: AK-score-single · 0.0007Protocol: PDBbind-2016 core set (Protein–ligand binding affinity scoring)Dataset: 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. Author-reported evaluation · Evaluation metadata: needs review
1.130 MAE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 8 AK-score-single, column 3: PDBbind-2016 core set MAE Source checking is not independent reproduction.
1.425 RMSE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 8 AK-score-single, column 4: PDBbind-2016 core set RMSE Source checking is not independent reproduction.
AK-score-single · 0.0001: PDBbind-2016 core set Configuration: AK-score-single · 0.0001Protocol: PDBbind-2016 core set (Protein–ligand binding affinity scoring)Dataset: 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. Author-reported evaluation · Evaluation metadata: needs review
1.159 MAE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 6 AK-score-single, column 3: PDBbind-2016 core set MAE Source checking is not independent reproduction.
1.511 RMSE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 6 AK-score-single, column 4: PDBbind-2016 core set RMSE Source checking is not independent reproduction.
AK-score-single · 0.0005: PDBbind-2016 core set Configuration: AK-score-single · 0.0005Protocol: PDBbind-2016 core set (Protein–ligand binding affinity scoring)Dataset: 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. Author-reported evaluation · Evaluation metadata: needs review
1.101 MAE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 7 AK-score-single, column 3: PDBbind-2016 core set MAE Source checking is not independent reproduction.
1.415 RMSE Unit: kcal/mol · Direction: lower	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 1 (ijms-21-08424-t001), row 7 AK-score-single, column 4: PDBbind-2016 core set RMSE 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.

7 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.count 285 Context-only references	AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Original source ↗ 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 Retrieved: 2026-09-16T10:44:03.436853+00:00	not individually reviewed No individual claim review recorded Audit details Field: `attributes.reported_population.count` Source artifact SHA-256: `40cfd28dcd587599768ec99a6590ec593486475ff01c7b1d1f229b44aa91bf8d` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
attributes.reported_population.unit protein–ligand complexes Context-only references	AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Original source ↗ 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 Retrieved: 2026-09-16T10:44:03.436853+00:00	not individually reviewed No individual claim review recorded Audit details Field: `attributes.reported_population.unit` Source artifact SHA-256: `40cfd28dcd587599768ec99a6590ec593486475ff01c7b1d1f229b44aa91bf8d` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
attributes.source_locator 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 Context-only references	AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Original source ↗ 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 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 ↗ 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 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 ↗ 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 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 ↗ 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 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 PDBbind-2016 core set Context-only references	AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Original source ↗ 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 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-b882219f61119f515b

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: count: 285; unit: protein–ligand complexes
source locator: 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
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: 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; ambiguities: The name suggests a selected cohort, but this record has no verified parent-dataset relationship or independently pinned membership manifest. Retain dataset rather than infer a new parent/subset identity from its name alone.

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