ChEMBL database molecular pairs From the PostgreSQL version of CHEMBL34 (ref. 4) (https://doi.org/10.6019/CHEMBL.database.34), we filtered the database for compounds with activities reported against a single protein, with either Ki, Kd, IC50 or EC50 as the activity type. To be considered a molecular pair, compounds had to have the same assay ID, the same target ID,
