Table 2

Hypotheses generated for CYP2B6 substrates in the training set

A	Hypotheses Generated from the Original Training Set of 16 Substrates
A	1	2	3	4	5	6	7	8
r	0.76	0.75	0.71	0.71	0.48	0.49	0.47	0.44
Total cost	72.22	72.49	74.45	75.41	86.16	86.58	87.72	88.54
Group	First	Second	First	Second	Second	Second	Second	Second

↵2-a Hypotheses generated from 15 substrates excluding 7-EFC from the original training set.
↵2-b Hypotheses generated from 15 substrates excluding benzyloxyresorufin from the original training set.
↵2-c Pharmacophore A in Fig. 2.
↵2-d Pharmacophore B in Fig. 2.