Table 1: 56 molecular descriptors selected by the Pearson correlation analysis and stepwise regression.

Descriptor classNumbers of descriptorsDescriptors

DS descriptors24PEOE_VSA_FNEG,PEOE_RPC+,a_base,a_ICM,a_nBr,a_nCl,a_nN,a_nO,a_nS,ast_violation,b_rotR,BCUT_SMR_0,BCUT_SMR_1,chi1_C,chiral_u,density,GCUT_PEOE_1,GCUT_SLOGP_1,GCUT_SMR_0,PEOE_VSA_NEG,PEOE_VSA_POS,PEOE_VSA+ 3,PEOE_VSA-0,PEOE_VSA-1,PEOE_VSA-3,PEOE_VSA-6, radius,reactive,rings,SMR_VSA0,vdw_vol,vsa_don
MOE descriptors32a_donacc,a_ICM,a_nCl,a_nN,a_nO,a_nS,b_rotR,BCUT_SMR_1,chi1_C,chiral_u,density,FCharge,GCUT_PEOE_1,GCUT_SLOGP_1,PEOE_RPC,PEOE_RPC+,PEOE_VSA_FNEG,PEOE_VSA_FPOL,PEOE_VSA_NEG,PEOE_VSA_POS,PEOE_VSA+ 1,PEOE_VSA-0,PEOE_VSA-1,PEOE_VSA-3,PEOE_VSA-6,rings,SlogP, SlogP_VSA7, SMR_VSA0,SMR_VSA7,vdw_vol,vsa_don