TABLE 8

Summary of crossvalidation results

BACC
SubstratesInhibitors
ClassifiersDescriptorsCYP2C9CYP2D6CYP3A4CYP2C9CYP2D6CYP3A4
SBMorgan + PhysChem0.690.710.750.740.640.68
SBAvalon + PhysChem0.670.690.720.730.630.64
SBDragon_Normalized0.680.690.760.720.620.67
DNNMorgan + PhysChem0.620.670.720.630.580.58
DNNAvalon + PhysChem0.640.660.680.630.590.58
DNNDragon_Normalized0.660.680.720.630.570.59