Table 5 Validated parameters of the 2D-QSAR model

Training set

Friedman LOF

0.037669

–

–

R-squared (R²)

0.961448

 ≥ 0.6

Passed

Adjusted R-squared (\({R}_{\mathrm{adj}}^{2}\))

0.951303

 ≥ 0.5

Passed

Cross-validated R-squared (\({Q}_{cv}^{2}\))

0.935022

 ≥ 0.5

Passed

R²— Q²_cv

0.026426

 ≤ 0.3

Passed

Significant regression

Yes

–

–

Significance of regression F value

94.768088

–

–

Critical SOR F value (95%)

2.7617200

–

–

Replicate points

0

–

–

Computed experimental error

0.000000

–

–

Test set

R-squared (\({R}_{test}^{2}\)), i.e.,\({r}^{2}\)

0.67655

 ≥ 0.6

Passed

Number of test set compounds (N_{test set})

11

 ≥ 5

Passed

\(\left|{r}_{o}^{2}-{r}_{o}^{\mathrm{^{\prime}}2}\right|\)

0.13553

˂ 0.3

Passed

\({[(r}^{2}-{r}_{o}^{2})/{r}^{2}]\)

0.00036

˂ 0.1

Passed

k

0.95605

0.85 ≤ k ≤ 1.15

Passed