The dataset for constructing the binary classification model and evaluating its performance was derived from ChEMBL 10 . The external datasets for verifying generalizability were constructed from BioPrint (Eurofins, Luxemburg City, Luxemburg), , and BindingDB 9 . The threshold for annotating positive and negative labels was set to 10 μM. At the threshold, the ChEMBL and BindingDB datasets primarily consisted of positive interactions while the BioPrint and Davis datasets contained a large volume of experimentally validated negative samples. CPI data of G protein-coupled receptor (GPCR) and kinase families were used in the present study. The details of these four datasets are described below, and their statistics are summarized in Table .