For each molecule, physicochemical properties, and molecular fingerprints were calculated as descriptors using Python language and RDKit. The whole molecule descriptors computed were hydrogen bond donors (HBD), hydrogen bond acceptors (HBA), topological polar surface area (TPSA), number of rotatable bonds (RB), molecular weight (MW), and partition coefficient octanol/water (LogP). Molecular fingerprints computed were Molecugrounds System (MACCS) Keys (166-bits) , extended connectivity fingerprint (ECFP) of 1024bits with diameter 4 (ECFP4). Of note, virtually any other descriptors can be used, as further commented in the Discussion, Section 4.