Table 2.

The validation statistical results for the optimal CoMFA, CoMSIA, and Topomer CoMFA models.

Parameter	CoMFA	CoMSIA	Topomer CoMFA
${\mathrm{r}}_{\mathrm{pred}}^2$	0.991	0.990	0.962
${\mathrm{R}}_{\mathrm{test}}^2$	0.991	0.994	0.971
${\mathrm{R}}_0^2$	0.999	0.996	0.992
${{\mathrm{R}}^{\prime }}_0^2$	0.999	0.997	0.992
(${\mathrm{R}}_{\mathrm{test}}^2$ − ${\mathrm{R}}_0^2$)/${\mathrm{R}}_{\mathrm{test}}^2$	−0.008	−0.002	−0.022
(${\mathrm{R}}_{\mathrm{test}}^2$ − ${{\mathrm{R}}^{\prime }}_0^2$)/${\mathrm{R}}_{\mathrm{test}}^2$	−0.008	−0.003	−0.022
k	0.994	0.987	0.980
k’	1.006	1.013	1.019
MAE(test)	0.127	0.101	0.258
MAE(train)	0.151	0.154	0.295
σ(test)	0.054	0.105	0.113
σ(train)	0.121	0.155	0.229
${\mathrm{r}}_{\mathrm{m}}^2$ (test)	0.902	0.949	0.831
${{\mathrm{r}}^{\prime }}_{\mathrm{m}}^2$ (test)	0.901	0.945	0.830
${\mathrm{r}}_{\mathrm{m}}^2$ (avg)	0.902	0.947	0.831
∆${\mathrm{r}}_{\mathrm{m}}^2$(test)	0.001	0.004	0.001