No subsequent filtering of the subsets was carried out since proteochemometrics (PCM) handles multiple targets all at once. A temporal split on year 2013 was employed to split the training and test set. The 777 Mold2 molecular descriptors were calculated for compounds, UniRep 64, 256 and 1,900 average hidden states, final cell states and final hidden states were used as 6,660 protein descriptors and were calculated for each protein. An XGBoost classifier and an XGBoost regressor were trained using the same protocol as for QSAR models.