Strengths and considerations
No source-reviewed explanatory claims are recorded here yet.
Configuration
AK-score-single · 0.0005
AK-score-single as evaluated in the cited study. Table-specific network configuration; learning rate 0.0005
Sources
AK-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 MAEAt a glance
Key specifications have not been extracted for this record. See the linked evaluation and sources for the reported setup.
limited source coverage · Automated source review, 2026-09-17. All specifications and missing details
Evaluations and results
Release 2026-09-17-d277315f7d76 · 4 evaluations · 9 metric rows. Different protocols are not a single leaderboard.
| Metric and finding | Coverage and uncertainty | Evidence |
|---|---|---|
| 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 · 0.0005: CASF-2016 scoring Configuration: AK-score-single · 0.0005Protocol: CASF-2016 scoring (Protein–ligand binding affinity scoring)Dataset: CASF-2016 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 | ||
| 0.755 Pearson R Unit: unitless · 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 3: CASF-2016 scoring Pearson R Source checking is not independent reproduction. |
| AK-score-single · 0.0005: CASF-2016 ranking Configuration: AK-score-single · 0.0005Protocol: CASF-2016 ranking (Protein–ligand binding affinity scoring)Dataset: CASF-2016 ranking 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 | ||
| 0.512 Kendall tau Unit: unitless · 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 5: CASF-2016 ranking Kendall tau Source checking is not independent reproduction. |
| 0.616 Predictive Index Unit: unitless · 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 6: CASF-2016 ranking Predictive Index Source checking is not independent reproduction. |
| 0.596 Spearman correlation Unit: unitless · 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 4: CASF-2016 ranking Spearman correlation 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. |
How it works
Evaluation in this paper
Table-specific network configuration; learning rate 0.0005
Sources
AK-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 MAEStrengths and limitations
Limitations and conditions
No source-reviewed explanatory claims are recorded here yet.
Profile review details
Primary-source transcription and separate automated review. No human sign-off or experimental reproduction.
Stable record: paper-model-a0818c66d6dc0b3a79Specifications
Inputs, training, access and other details
Explanatory profile: limited source coverage · Automated source review, 2026-09-17. Review applies to the cited claims; unresolved fields are listed below. Numerical results retain their own review status.
| Property | Description and evidence |
|---|---|
| Model type | Not extracted or verified for this record. |
| Inputs | Not extracted or verified for this record. |
| Outputs | Not extracted or verified for this record. |
| Parameters | Not extracted or verified for this record. |
| Known versions | Not extracted or verified for this record. |
| Training data | Not extracted or verified for this record. |
| Context limits | Not extracted or verified for this record. |
| Access | Not extracted or verified for this record. |
| Code licence | Not extracted or verified for this record. |
| Weights licence | Not extracted or verified for this record. |
Evidence table
Inspect claims, sources and review details
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.
2 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Evaluation in this paper Table-specific network configuration; learning rate 0.0005 Individual claims | AK-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 Version: version of record | source checked automated source review · 2026-09-17 Audit detailsPrimary-source transcription and separate automated review. No human sign-off or experimental reproduction. Field: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Introduction AK-score-single as evaluated in the cited study. Table-specific network configuration; learning rate 0.0005 Individual claims | AK-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 Version: version of record | source checked automated source review · 2026-09-17 Audit detailsPrimary-source transcription and separate automated review. No human sign-off or experimental reproduction. Field: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
Sources and history
Release 2026-09-17-d277315f7d76 · Record review: needs review
1 source records and release history
- AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks · Original source · version of record
Technical metadata and extraction receipts
Stable ID: paper-model-a0818c66d6dc0b3a79
- areas
- molecular-interactions
- tasks
- Protein–ligand binding affinity scoring
- entity level
- method
- configuration type
- reported_configuration
- version
- Table-specific network configuration; learning rate 0.0005
- legacy kinds
- model
- entity classification
- review date: 2026-09-17; rationale: This source-scoped entry preserves the method/configuration actually named in an evaluation. It is neither a global family identity nor proof of an immutable checkpoint; the linked evaluation retains adaptation, fitting and scoring details.; source ids: akscore-2020; source locator: Table 1 (ijms-21-08424-t001), row 7 AK-score-single, column 3: PDBbind-2016 core set MAE; ambiguities: Configuration means the source-labelled evaluated identity. It does not establish missing checkpoint hashes, default settings or equivalence to same-named records in other papers.