Table 3

Test set substrates

Substrates	Experimental K_m	A PredictedK_m^3-a	B PredictedK_m^3-b	Metabolic Pathway	References
	μM	μM	μM
Benzphetamine	93.4	32 (−0.47)^3-c	3700	N-Demethylation	Ekins et al., 1998
Bupropion	107.5^3-d	R: 140 (0.11)	R: 82 (−0.12)	Hydroxylation	Ekins et al., 1999c
		S: 190 (0.25)	S: 95 (−0.05)
Cinnarizine	17.2	3300	81 (0.67)	p-Hydroxylation	Kariya et al., 1996
Lidocaine	537.6	32 (−1.23)	41 (−1.12)	N-Deethylation	Ekins et al., 1999c
Verapamil	137.4^3-d	R: 120 (−0.06)	R: 3200	O-Demethylation	Ekins et al., 1999c
		S: 87 (−0.20)	S: 66 (−0.32)

R, the R-enantiomer; S, theS-enantiomer.
↵3-a K_m values predicted by pharmacophore A.
↵3-b K_m values predicted by pharmacophore B.
↵3-c Values in parentheses represent the log units of predicted-experimental K_m values.
↵3-d The experimentalK_m value corresponds to the racemic mixture.