Molecular descriptors used in this study.

Descriptor class	Number of descriptors	Descriptors
Discovery studio 2D descriptors (DS_2D)	16	Estate_AtomTypes, AlogP_AtomClassName, logD, Molecular_Solubility, HBA_Count, HBD_Count, Num_AromaticRings, Num_ChainAssemblies, Num_RingAssemblies, Num_StereoAtoms, Molecular_FractionalPolarSASA, Molecular_FractionalPolarSurfaceArea, Molecular_PolarSASA, CHI_V_3_C, Kappa_2, Wiener
Molecular fingerprints	8	ECFP_4, ECFP_6, EPFP_4, EPFP_6, FCFP_4, FCFP_6, FPFP_4, FPFP-6