The biological activity data were downloaded from the Exascale Compound Activity Prediction Engine (ExCAPE) database . The data consists of the standardized, log-transformed activity values (pXC50 values) for chemical compounds against an array of protein targets. We selected the subset of genes from the dataset which had biological activity readings for more than 1200 compounds. Additionally, we selected only genes which obtained a regression coefficient over 0.4 when a ridge regression model was applied to the compounds' Morgan fingerprints with radius 2. The full list of the 133 included genes can be found in the supplementary information. The final dataset contains 312,202 molecules with biological activity readings. Molecules for each gene were randomly split into train, validation and test splits of 70%, 5% and 25%, respectively.