A total of 5,320 protein - drug pairs were used in this study. One protein - drug pair represents one sample, and 100 proteins and 2,171 drug molecules were involved.

GPCRs were downloaded from the KEGG database, which integrates information on the correlation between GPCRs and small drug molecules. Drug structure and protein - drug affinity information is available through the Binding Database , which is a publicly accessible database that mainly collects interaction affinities between drug target proteins and small drug-like molecules.