Table 2.

External validation results of the CoMFA and CoMSIA models.

Validation parameters	RMSE	MAE	r2	${{\text{r}}_0}^2$	r0′2	$\frac{{\text{r}}^2-{\text{r}}_0{}^2}{{\text{r}}^2}$	k	k′	${{\text{r}}_{\text{m}}}^2$	rm′2	${{△\text{r}}_{\text{m}}}^2$	$\overline{{{\text{r}}_{\text{m}}}^2}$
CoMFA	0.263	1.608	0.750	0.746	0.709	0.006	1.007	0.992	0.700	0.597	0.103	0.648
CoMSIA	0.302	0.549	0.655	0.653	0.533	0.004	0.996	1.003	0.622	0.426	0.196	0.524

CoMFA, comparative molecular field analysis; CoMSIA, comparative molecular similarity indices analysis; RMSE, root mean square error; MAE, mean absolute error.