Table 6.

External validation parameters for QutoQSAR

External validation parameters	Model kpls_desc_38	Limitations
Q2a	0.8069	Q^2 > 0.5
R2b	0.8467	R^2 close to 1
K valuec	0.9444	0.85 ≤ k ≤ 1.15
R02d	0.8412	Close to R^2
K’ valuee	1.0040	0.85 ≤ k ≤ 1.15
R0′2f	0.8412	Close to R^2
Rm(Loo)2 g	0.7763	Rm(Loo)2 > 0.5
rpred2h	0.6979	${\text{r}}_{\text{pred}}^2$ > 0.5

^aCross-validated coefficient

^bCorrelation coefficient between actual and predicted values

^cSlope values of regression lines

^dCoefficient for regression through origin values

^eSlope values of regression lines

^fCoefficient for regression through origin values g. modified squared correlation coefficient using LOO method

^hPredictive correlation coefficient value