Sharma et al's dataset , consisting of 258,060 activity data points of 76,017 compounds measured on 8 targets was considered of high quality. Gene names were mapped to unique Swiss-Prot sequences using the identifier mapping tool of UniProt and protein classifications retrieved from ChEMBL29. A set of 14 custom reactions (Supplementary Table ) were applied to molecular structures failing standardisation (see Molecular structure standardisation), mostly fixing aromaticity-related issues.