Table 2.

External validation parameters of the CoMFA and CoMSIA models.

Statistics	CoMFA (E + S)		CoMSIA (E + H + S + D + A)
	Training Set	Test Set	Training Set	Test Set
RMSE	0.160		0.155
MAE	0.124		0.108
$r^2$	0.9834	0.8764	0.9848	0.8657
$r_0^2$	0.9830	0.8454	0.9848	0.8613
$r_0^{\prime 2}$	0.9831	0.8750	0.9845	0.8144
k	1.0003	0.8408	1.0000	1.0848
k’	0.9831	0.9982	0.9997	0.9917
$r_{\mathrm{m}}^2$	0.9637	0.7221	0.9848	0.8083
$r_{\mathrm{m}}^{/2}$	0.9664	0.8436	0.9677	0.6696
Δ$r_{\mathrm{m}}^2$	0.0026	0.1215	0.0171	0.1387
$\overline{r_{\mathrm{m}}^2}$	0.9690	0.7829	0.9763	0.7389

RMSE: root mean square error; MAE: mean absolute error.