PDBbind General Set. The general set includes all 21,382 structures in the PDBbind database. Bemis-Murcko Scaffold Splitting. The structures were annotated with the docking score. Metrics. For the PDBbind Refined, PDBbind General, and D4 Diverse datasets both the RMSE and the Pearson Correlation Coefficient were used for evaluation, in line with CASF recommendations for standard PDBbind evaluation.