Statistical data of optimal QSAR models^a.

Parameters	CoMFA	CoMSIA
R cv 2	0.761	0.757
R ncv 2	0.953	0.969
SEE	0.243	0.210
F	86.617	78.174
R pred 2	0.6257	0.6969
SEP	0.549	0.589
N c	4	6
Field contribution
S	0.675	0.295
E	0.325	0.144
H	—	—
D	—	0.354
A	—	0.207

^a R _cv ² = cross-validated correlation coefficient using the leave-one-out methods; R_ncv² = non-cross-validated correlation coefficient; SEE = standard error of estimate; F = ratio of R_ncv² explained to unexplained = R_ncv²/(1 − R_ncv²); R_pred² = predicted correlation coefficient for the test set of compounds; SEP = standard error of prediction; N_c = optimal number of principal components; S = steric, E = electrostatic, H = hydrophobic, D = H-bond donor, A = H-bond acceptor.