Assessment on scoring and ranking power. Scoring power describes the capacity of an SF to generate binding scores that exhibit a linear correlation with experimental binding data. Meanwhile, ranking power refers to the ability of a SF to correctly rank the known ligands of a certain target protein by their binding affinities, while scoring power refers to the ability of a SF to produce binding scores in a linear correlation with experimental binding data. We highlight these two evaluation metrics as the most important ones because they directly align with the primary goal of CPI bioactivity prediction models-to accurately predict bioactivities that closely match experimental measurements. According to the original definition, 36 the Pearson's correlation coefficient and the Spearman's correlation coefficient are employed to evaluate scoring power and ranking power, respectively.