ChEMBL. Activity data targeting human proteins were collected from ChEMBL version 31 . We extracted CPI data with "IC50," "Ki," "EC50," or "Kd" as the standard type, "single protein" as the protein type, and "B" as the assay type, and then we selected target proteins with over 200 interacted compounds. The GPCR and kinase datasets were extracted from the preprocessed ChEMBL dataset based on the family names obtained from Swiss-Prot . The data points with pChEMBL values ≥ 5 (activity ≤ 10 μM) and < 5 (activity > 10 μM) were labeled as positive and negative, respectively. pChEMBL is defined as -log (molar IC50, XC50, EC50, AC50, Ki, Kd, or Potency).