Table 4.
Test set prediction using 2D-QSAR model equation 2
| Name | Experimental pKm (M) | Predicted pKm (M) |
|---|---|---|
| Nevirapine | 3.079 | 2.609 |
| R-Methadone | 4.387 | 4.251 |
| S-Methadone | 4.678 | 4.251 |
| N-methyl,N-propargyl-2-phenylethylamine | 3.538 | 2.826 |
| (+)-Fenchone | 3.745 | 2.553 |
| Endosulfan Alpha | 4.790 | 4.910 |
| Prasugrel | 5.638 | 3.706 |
| NNK | 4.481 | 1.465 |
| S-nicotine | 3.086 | 1.325 |
| Sertraline | 4.513 | 5.277 |
| Meperidine | 3.449 | 2.862 |
| Ethylbenzene | 3.660 | 4.235 |
| Verbenone | 4.041 | 3.045 |
| Efavirenz | 4.907 | 5.608 |
| Carbamazepine | 3.377 | 4.709 |
| Carbaryl | 4.959 | 4.536 |
| R-Ketamine | 4.130 | 3.427 |
| S-Ketamine | 4.353 | 3.427 |
| LAAM | 4.752 | 4.622 |
| nor-LAAM | 4.585 | 4.793 |
| S-Mephobarbital | 3.578 | 3.616 |
| Selegiline | 4.602 | 3.153 |
| S-Ifosfamide | 3.046 | −0.155 |
| R-Ifosfamide | 3.301 | −0.155 |
| Cyclophosphamide | 2.854 | −0.155 |
| R-Fluoxetine | 3.903 | 4.291 |
| S-Fluoxetine | 3.263 | 4.291 |
| Propofol | 5.000 | 5.030 |