Statistical validation parameters of the CoMFA and CoMSIA (S + E + H + D + A) models using training and test set.

Validation parameters	CoMFA	CoMSIA
r pred 2	0.962	0.912
RMSECa	0.069	0.073
MAEtraining	0.051	0.049
r 0(training) 2	0.989	0.988
	0.989	0.988
r m(training) 2	0.989	0.988
	0.979	0.974
Δrm(training)2	0.010	0.014
	0.984	0.981
RMSEPb	0.101	0.249
MAEtest	0.110	0.181
r 2	0.955	0.659
r 0(test) 2	0.942	0.649
	0.951	0.577
	0.004	0.015
k	0.993	1.018
k′	1.007	0.982
r m(test) 2	0.948	0.594
	0.896	0.470
Δrm(test)2	0.052	0.124
	0.922	0.532
0.1× training set range	0.301	0.301

^aRoot mean square error of calibration.

^bRoot-mean-square error of prediction.