Table 5.
Molecular descriptors and forward selection statistics for linear (MLR) and non-linear (SVM) QSAR dataset 3 (32 Compounds).
| Model | Descriptors | Variables | R2 | Max. Abs. Error | Mean Abs. Error | R2CV (N-Fold) |
|---|---|---|---|---|---|---|
|
Linear (MLR) |
W | 1 | 0.3422 | 4.5701 | 1.8949 | 0.2516 |
| W, EEig07r | 2 | 0.5222 | 4.1811 | 1.5139 | 0.4614 | |
| W, EEig07r, EEig05x | 3 | 0.7109 | 2.9664 | 1.2478 | 0.6503 | |
| W, EEig07r, EEig05x, R8v+ | 4 | 0.8548 | 2.3028 | 0.8479 | 0.8054 | |
|
Non-linear (SVM) |
EEig09r | 1 | 0.3134 | 5.8419 | 1.6281 | 0.3524 |
| EEig09r, Mor08u | 2 | 0.7250 | 3.8783 | 1.0052 | 0.6296 | |
| EEig09r, Mor08u, HATS5e | 3 | 0.8169 | 3.0712 | 0.7513 | 0.7578 | |
| EEig09r, Mor08u, HATS5e, JGI9 | 4 | 0.8973 | 2.3043 | 0.5929 | 0.7947 |
Series 1.Magnolol analogues (1-21) Series 2.Honokiol analogues (1-11).