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Table 7 Prediction result based on simulated docking poses of the selected dataset

From: SMPLIP-Score: predicting ligand binding affinity from simple and interpretable on-the-fly interaction fingerprint pattern descriptors

Dataset PCC RMSE MAE p_value Sp
PDBbind Core Set 0.763 1.515 1.251 2.70E−32 0.749
Astex Diverse Set 0.736 1.168 0.878 0.003 0.846
CASF-2016 0.779 1.550 1.253 1.49E−21 0.785
  1. PCC Pearson correlation coefficient, RMSE root-mean-square-error, MAE mean absolute error, p_value p_value for statistical significance, Sp Spearman correlation coefficient, RF-Model Random Forest parameters includes: n_estimators = 500; max_features = “AUTO”