. Author manuscript; available in PMC: 2009 Sep 25.

Published in final edited form as: Bioorg Med Chem. 2008 Nov 9;17(1):149–164. doi: 10.1016/j.bmc.2008.11.008

Table 2.

CoMFA correlation statistics for carboxylesterase inhibition by benzil derivatives

Parameters used for analyses^b				Statistics for cross-validation^a
				hiCE (n = 31)^c				hCE1 (n = 29)				rCE (n = 32)
log P	log P²	vol	vol²	q²	s_press	m	Corr No.^d	q²	s_press	m	Corr No.	q²	s_press	m	Corr No.
—	—	—	—	0.539	0.582	4	1	0.015	0.722	2	10	0.296	0.771	2	19
○	—	—	—	0.538	0.594	5	2	0.548	0.532	6	11	0.341	0.76	3	20
○	○	—	—	0.521	0.618	6	3	0.485	0.568	6	12	0.157	0.875	4	21
—	—	○	○	0.508	0.601	4	4	0.079	0.712	3	13	0.284	0.792	3	22
—	—	○	○	0.554	0.572	4	5	0.083	0.711	3	14	0.280	0.794	3	23
○	—	○	—	0.511	0.611	5	6	0.594	0.504	6	15	0.374	0.754	4	24
○	—	○	○	0.557	0.582	5	7	0.603	0.498	6	16	0.325	0.783	5	25
○	○	○	—	0.541	0.604	6	8	0.545	0.533	6	17	0.106	0.918	5	26
○	○	○	○	0.548	0.600	6	9	0.546	0.533	6	18	0.206	0.865	5	27

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. The maximum component number (m) in the cross-validation test was set as 6 for all CoMFA analyses. Correlations 7, 16 and 24 were selected as the optimal equations for hiCE, hCE1 and rCE, respectively. The final statistics for these equations were: Corr 7, SE = 0.307, r² = 0.876; Corr 16, SE = 0.176, r² = 0.950; Corr 24 SE = 0.466, r² = 0.760.

The parameters employed in the CoMFA analysis are indicated as included (○), or not included (—) in the generation of the final equation.

The number of compounds used in the CoMFA analysis based upon the activity data in Table 3.

Correlation number.