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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”
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Journal of Cheminformatics

ISSN: 1758-2946

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