Table 7.

CoMFA statistics for combined TFK and benzil CoMFA model^a

Enzyme	q2	spress	m	r2	SE	log P	log P2	vol	vol2	Corr No.
hiCEb	0.593	0.712	5	0.922	0.310	—	—	—	—	46
	0.627	0.689	6	0.934	0.290	○	—	—	—	47
	0.641	0.676	6	0.927	0.304	○	○	—	—	48
	0.603	0.703	5	0.920	0.315	—	—	○	—	49
	0.596	0.708	5	0.919	0.318	—	—	○	○	50
	0.648	0.669	6	0.932	0.295	○	—	○	—	51
	0.584	0.719	5	0.871	0.401	○	—	○	○	52
	0.641	0.677	6	0.923	0.313	○	○	○	—	53
	0.681	0.645	7	0.932	0.298	○	○	○	○	54
hCE1c	0.334	0.688	2	0.632	0.511	—	—	—	—	55
	0.517	0.600	4	0.843	0.342	○	—	—	—	56
	0.535	0.589	4	0.840	0.346	○	○	—	—	57
	0.400	0.661	3	0.712	0.458	—	—	○	—	58
	0.359	0.675	2	0.591	0.539	—	—	○	○	59
	0.621	0.532	4	0.838	0.348	○	—	○	—	60
	0.623	0.531	4	0.850	0.334	○	—	○	○	61
	0.596	0.549	4	0.818	0.369	○	○	○	—	62
	0.593	0.551	4	0.811	0.376	○	○	○	○	63
rCEd	0.600	0.663	3	0.807	0.461	—	—	—	—	64
	0.689	0.592	4	0.874	0.376	○	—	—	—	65
	0.634	0.642	4	0.863	0.393	○	○	—	—	66
	0.534	0.715	3	0.823	0.441	—	—	○	—	67
	0.530	0.718	3	0.827	0.436	—	—	○	○	68
	0.632	0.643	4	0.852	0.408	○	—	○	—	69
	0.630	0.645	4	0.841	0.423	○	—	○	○	70
	0.587	0.681	4	0.829	0.438	○	○	○	—	71
	0.582	0.686	4	0.819	0.451	○	○	○	○	72

^aThe parameters employed in the CoMFA analysis are indicated as included (○), or not included (—) in the generation of the final equation. The TFK data are for the ketone geometry with K_i values for a 5 min incubation. 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 49 was selected as the best correlation and is shown as Eq. (13) and displayed in Figure 5.

^cCorrelation 61 was selected as the best correlation and is shown as Eq. (14) and displayed in Figure 5.

^dCorrelation 65 was selected as the best correlation and is shown as Eq. (15) and displayed in Figure 5.