Table 6.

CoMFA statistics for TFK-inhibitors in ketone conformation^a

Enzyme	q2	spress	m	r2	SE	log P	log P2	Corr No.
Data for 5 min Ki incubation
hiCEb	0.447	1.010	4	0.952	0.299	—	—	37a
	0.789	0.624	4	0.969	0.241	○	—	38a
	0.803	0.603	4	0.969	0.237	○	○	39a
hCE1c	0.638	0.612	4	0.968	0.181	—	—	40a
	0.822	0.429	4	0.979	0.146	○	—	41a
	0.825	0.425	4	0.982	0.137	○	○	42a
rCEd	0.673	0.528	4	0.957	0.191	—	—	43a
	0.861	0.345	4	0.966	0.171	○	—	44a
	0.859	0.347	4	0.969	0.161	○	○	45a
Data for 24 h Ki incubation
hiCE	0.296	0.918	4	0.986	0.128	—	—	37b
	0.115	1.029	4	0.976	0.169	○	—	38b
	0.112	1.031	4	0.975	0.171	○	○	39b
hCE1	0.563	0.374	3	0.912	0.168	—	—	40b
	0.606	0.342	2	0.849	0.212	○	—	41b
	0.623	0.362	4	0.950	0.132	○	○	42b
rCE	0.099	0.959	3	0.968	0.180	—	—	43b
	−0.135	0.963	1	0.230	0.793	○	—	44b
	−0.134	0.963	1	0.146	0.836	○	○	45b

^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 39a was selected as the best correlation and is shown as Eq. (10b) and displayed in Figure 3.

^cCorrelation 42a was selected as the best correlation and is shown as Eq. (11b) and displayed in Figure 3.

^dCorrelation 45a was selected as the best correlation and is shown as Eq. (12b) and displayed in Figure 3.