TABLE 1.
Statistical parameters for the developed QSAR model.
| Statistical parameters | Model |
| Fitting | |
| R2 | 0.8120 |
| R2adj | 0.8168 |
| R2-R2adj | 0.0037 |
| LOF | 0.1807 |
| Kxx | 0.2382 |
| Delta K | 0.0928 |
| RMSEtr | 0.4079 |
| MAEtr | 0.3276 |
| RSStr | 49.5888 |
| CCCtr | 0.9014 |
| s | 0.4128 |
| F | 221.7565 |
| Internal validation | |
| Q2LOO | 0.8120 |
| R2-Q2LOO | 0.0085 |
| RMSEcv | 0.4175 |
| MAEcv | 0.3352 |
| PRESScv | 51.9415 |
| CCCcv | 0.8968 |
| Q2LMO | 0.8123 |
| R2Yscr | 0.0197 |
| RMSE AVYscr | 0.9534 |
| Q2Yscr | –0.0283 |
| External validation | |
| RMSEext | 0.4604 |
| MAEext | 0.3803 |
| PRESSext | 15.4724 |
| R2ext | 0.7829 |
| Q2-F1 | 0.7832 |
| Q2-F2 | 0.7819 |
| Q2-F3 | 0.7714 |
| CCCext | 0.8742 |
| r2m aver. | 0.6607 |
| r2m delta | 0.1977 |
| k′ | 0.9967 |
| K | 0.9999 |
| Clos′ | 0.0496 |
| Clos | 0.0000 |