Table 8.
Prediction of the pICT50 values for the MLR models (equations 1 to 4) in respect to the training set, experimental pICT50 values, mean error and maximum and minimum values.
| Mono-parametric | Bi-parametric | Tri-parametric | Tetra-parametric | ||||||
|---|---|---|---|---|---|---|---|---|---|
| Structure | Eq1 | Δ1 | Eq2 | Δ2 | Eq3 | Δ3 | Eq4 | Δ4 | pICT50 |
| 22 | 1.3738 | -0.0727 | 1.4393 | -0.1382 | 1.4357 | -0.1347 | 1.5209 | -0.2199 | 1.3010 |
| 23 | 0.9752 | -0.2305 | 1.0597 | -0.3150 | 1.0041 | -0.2593 | 1.1020 | -0.3573 | 0.7447 |
| 24 | 0.7759 | -0.1739 | 0.8469 | -0.2449 | 0.8094 | -0.2073 | 0.9386 | -0.3365 | 0.6021 |
| 25 | 0.7759 | -0.2531 | 0.8469 | -0.3241 | 0.8094 | -0.2865 | 0.9386 | -0.4157 | 0.5229 |
| 26 | 0.5767 | -0.1565 | 0.6802 | -0.2600 | 0.7729 | -0.3527 | 0.9324 | -0.5121 | 0.4202 |
| 27 | 0.5767 | -0.2488 | 0.7032 | -0.3753 | 0.4722 | -0.1443 | 0.5877 | -0.2598 | 0.3279 |
| 28 | 0.5767 | -0.2488 | 0.6802 | -0.3523 | 0.3429 | -0.0150 | 0.4467 | -0.1188 | 0.3279 |
| 29 | 0.5767 | -0.2669 | 0.7032 | -0.3934 | 0.5724 | -0.2626 | 0.7123 | -0.4025 | 0.3098 |
| 30 | 0.5767 | -0.2842 | 0.7032 | -0.4107 | 0.5724 | -0.2800 | 0.7123 | -0.4199 | 0.2924 |
| *Mean error | 0.2150 | 0.3127 | 0.2158 | 0.3380 | |||||
| *Max | 0.2842 | 0.4107 | 0.3527 | 0.5121 | |||||
| *Min | 0.0727 | 0.1382 | 0.0150 | 0.1188 | |||||
* The module of the error values was considered for this determination.