TABLE 4

Validation of the models using an external test set

Number	Structure^*	Name	P450 Enzyme	Log V_m			Reference
Number	Structure^*	Name	P450 Enzyme				Reference		Exp.	Pred.
			pmol/min/pmol of enzyme
1		Terbinafine	3A4	0.18	0.05	Vickers et al. (1999)
2		Terbinafine	3A4	0.83	0.44	Vickers et al. (1999)
3		Clomipramine	3A4	-0.37	-1.96	Nielsen et al. (1996)
4		Amitriptyline	3A4	0.49	0.49	Venkatakrishnan et al. (2001)
5		(S)-Citalopram	3A4	-0.15	0.46	Rochat et al. (1997)
6		Fentanyl	3A4	0.59	0.46	Feierman and Lasker (1996)
7		Metoprolol	3A4	-6.00	-5.53	McGinnity et al. (2000)
8		Propafenone	3A4	0.47	0.50	Projean et al. (2003)
9		(R)-Ketamine	3A4	1.71	0.66	Yanagihara et al. (2001)
10		Amitriptyline	2D6	0.17	0.70	Venkatakrishnan et al. (2001)
11		Hydroxynefazodone	2D6	-6.00	-6.32	Rotzinger and Baker (2002)
12		Nefazodone	2D6	-6.00	-5.95	Rotzinger and Baker (2002)
13		Amiodarone	2D6	0.34	0.59	Ohyama et al. (2000)
14		Propafenone	2D6	0.32	-1.30	Projean et al. (2003)

↵* Arrow indicates the site of metabolic N-dealkylation.