Result

1.534 RMSE

K DEEP: RMSE on PDBbind-2016 core set

Tested configuration: K DEEP · 0.0006
Protocol: PDBbind-2016 core set (Protein–ligand binding affinity scoring)
Dataset: PDBbind-2016 core set
Procedure: 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.
Evaluation: K DEEP · 0.0006: PDBbind-2016 core set
Evidence: Independent external evaluation · 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

A source-checked result verifies the numerical transcription, not every model or protocol detail. Evaluation metadata: needs review. Source checked does not mean independently reproduced.

Evaluation results

Release 2026-09-17-d277315f7d76 · 1 evaluation · 1 metric row. 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 · 0.0006: 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.

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.

1 evidence row 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
Reported result 1.534 Individual claims	AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using an Ensemble of 3D-Convolutional Neural Networks Original source ↗ Table 1 (ijms-21-08424-t001), row 4 K DEEP, column 4: PDBbind-2016 core set RMSE Version: version of record Retrieved: 2026-09-16T10:44:03.436853+00:00	source checked Primary-table transcription and separate automated source review · 2026-09-17 independent paper Audit details Source checked does not mean experimentally reproduced. Field: `attributes.printed_value` 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: source checked

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-result-4b5b00557aa8abe03a

areas: molecular-interactions
tasks: Protein–ligand binding affinity scoring
printed value: 1.534
numeric value: 1.534
metric: RMSE
metric direction: lower
unit: kcal/mol
uncertainty: Not reported
eligible count: Not reported
scored count: Not reported
reported population: count: 285; unit: protein–ligand complexes
source locator: Table 1 (ijms-21-08424-t001), row 4 K DEEP, column 4: PDBbind-2016 core set RMSE
source occurrences: source id: akscore-2020; locator: Table 1 (ijms-21-08424-t001), row 4 K DEEP, column 4: PDBbind-2016 core set RMSE
review: method: Primary-table transcription and separate automated source review; date: 2026-09-17; note: Source checked does not mean experimentally reproduced.
missing metadata: scored count: unreported; eligible count: unextracted; checkpoint revision: unextracted; uncertainty: unreported

Related records

evaluation: K DEEP · 0.0006: PDBbind-2016 core set

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