Table 5.

CoMFA statistics for TFK-inhibitors in gem-diol conformation^a

Enzyme	q2	spress	m	r2	SE	log P	log P2	Corr No.
Data for 5 min Ki incubation
hiCEb	0.275	1.156	4	0.966	0.251	—	—	28a
	0.767	0.586	1	0.845	0.478	○	—	29a
	0.771	0.625	3	0.945	0.305	○	○	30a
hCE1c	0.474	0.709	3	0.922	0.273	—	—	31a
	0.719	0.518	3	0.925	0.267	○	—	32a
	0.732	0.506	3	0.939	0.241	○	○	33a
rCEd	0.563	0.611	4	0.960	0.184	—	—	34a
	0.794	0.419	4	0.959	0.188	○	—	35a
	0.787	0.427	4	0.957	0.191	○	○	36a
Data for 24 h Ki incubation
hiCE	0.120	1.026	4	0.979	0.160	—	—	28b
	−0.091	1.143	4	0.962	0.215	○	—	29b
	−0.075	1.135	4	0.957	0.227	○	○	30b
hCE1	0.442	0.423	3	0.921	0.159	—	—	31b
	0.463	0.400	2	0.867	0.199	○	—	32b
	0.503	0.416	4	0.934	0.152	○	○	33b
rCE	0.050	0.947	3	0.936	0.246	—	—	34b
	−0.169	0.978	1	0.256	0.780	○	—	35b
	−0.167	0.977	1	0.155	0.831	○	○	36b

^aThe parameters employed in the CoMFA analysis are indicated as included (○), or not included (—) in the generation of the final equation. The statistical quality of the models is described in terms of: q = leave-one-out cross-validated correlation coefficient, s_press = cross-validated standard error, m = number of components, r = conventional correlation coefficient, SE = conventional standard error.

^bCorrelation 30a was selected as the best correlation and is shown as Eq. (10a) and displayed in Figure 3.

^cCorrelation 33a was selected as the best correlation and is shown as Eq. (11a) and displayed in Figure 3.

^dCorrelation 35a was selected as the best correlation and is shown as Eq. (12a) and displayed in Figure 3.