Finally, we must point out that in this pilot study we used datasets from a specially constructed library, DEKOIS2.0, mainly due to their small size. DEKOIS2.0 ensures a wellbalanced matching of physicochemical properties between actives and decoys, specifically in molecular weight, logP, number of hydrogen bond donors, number of hydrogen bond acceptors, and number of rotatable bonds, the population of negatively charged states, the population of positively charged states, and number of aromatic rings . The combinations of these features in our training set are less likely to occur frequently in the VS libraries, in other words, the domain of applicability of the current SQM-ML* model is restricted and thus caution should be taken when applied to unseen data.