Building the drug–target network
Here, we collected drug–target interaction information from the DrugBank database (v4.3)86, Therapeutic Target Database (TTD)87, PharmGKB database, ChEMBL (v20)88, BindingDB89, and IUPHAR/BPS Guide to PHARMACOLOGY90. The chemical structure of each drug with SMILES format was extracted from DrugBank86. Here, drug–target interactions meeting the following three criteria were used: (i) binding affinities, including Ki, Kd, IC50, or EC50 each ≤10 μM; (ii) the target was marked as “reviewed” in the UniProt database91; and (iii) the human target was represented by a unique UniProt accession number. The details for building the experimentally validated drug–target network are provided in our recent studies13,23,28.