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Table 6 The evaluation of the CASF-2016 dataset

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

Models SETS PCC RMSE Spearman (Sp) Refs
All Cluster average
SMPLIP-Score (IFP + Frag Features) Crystal-reduced 0.775 1.643 0.784 0.700
Crystal-minimized 0.775 1.647 0.780 0.682
Autodock Vina Crystal-pose 0.600 0.60 0.53 Su et al. [64]
ΔSAS Crystal-pose 0.62 0.63 0.59
ΔVinaRF20 Crystal-pose 0.82 1.27 0.82 0.75 Wang et al. [33]
  1. The crystal-reduced represent the dataset where protein–ligand pairs are obtained after removing the overlapped protein–ligand pair from the refined set. The crystal-minimized represent the dataset where ligands are locally optimized. The crystal-pose represents the experimental pose
  2. PCC Pearson correlation coefficient, RMSE root-mean-square-error; Sp Spearman correlation coefficient