Seven descriptors were computed with alvaDesc 2.0.10 . They included molecular weight (MW), hydrogen bond donors (HBD) and acceptors (HBA), consensus partition coefficient octanol/water (log P), aqueous solubility (ESOL), synthetic accessibility (SAscore), and topological polar surface area (TPSA). The aggregation method was an arithmetic mean, and the same scoring function was used for all the training sets.