1. Bioactivity record includes a molecular structure (canonical_smiles is not null) 2. Reported bioactivity is measured on a single protein or a protein complex (i.e. confidence_score 7 or 9) 3. data_validity_comment is null OR "manually validated" 4. duplicate_flag is "0" 5. activity_comment is not "inconclusive" OR "unspecified" (capitalization ignored) 6. standard_type is "Kd" OR "Potency" OR "AC50" OR "IC50" OR "Ki" OR "EC50" 7. NOT (standard_value is null AND pchembl_value is null AND activity_comment is not "active" (capitalization ignored)) 8. NOT (standard_relation ">", ">=", or ">>" AND standard_value less than 20 000) This data extraction procedure resulted in a total of 1 452 655 data records. A small number of these data records (2157) had concentrations applied to bioactivity measurements reported in µg.mL -1 as opposed to nM; these values were converted into nM. Next, median activity values were calculated for unique compounds (defined by unique SMILES). Any compound with a median activity smaller than or equal to 10 000 nM was defined as active and all other compounds discarded. This resulted in a total of 481 194 molecules, corresponding to 786 817 bioactivity records.