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

Table 6 The evaluation of the CASF-2016 dataset

Models	SETS	PCC	RMSE	Spearman (Sp)		Refs
Models	SETS	PCC	RMSE	All	Cluster average	Refs
SMPLIP-Score (IFP + Frag Features)	Crystal-reduced	0.775	1.643	0.784	0.700	–
SMPLIP-Score (IFP + Frag Features)	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	Su et al. [64]
Δ_VinaRF₂₀	Crystal-pose	0.82	1.27	0.82	0.75	Wang et al. [33]

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
PCC Pearson correlation coefficient, RMSE root-mean-square-error; Sp Spearman correlation coefficient

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