Table 2 QSAR Results for GFA Total + Electrostatic + VDW model based on 10, 20 25, 30 descriptors.
From: Statistical deconvolution of enthalpic energetic contributions to MHC-peptide binding affinity
Model | QSAR Analysis (Cerius) | Equation Length Terms + Constant | STATISTICAL PARAMETERS | ||||||
|---|---|---|---|---|---|---|---|---|---|
| Â | Â | Â | Training Set | Test Set | |||||
| Â | Â | Â | LOF | r 2 | (CV) r 2 | PRESS | r | r 2 | PRESS |
Total + Electrostatic + VDW | GFA | 10 | 0.321 | 0.670 | 0.562 | 24.741 | 0.683 | 0.467 | 38.545 |
| Â | Â | 15 | 0.371 | 0.696 | 0.471 | 29.893 | 0.752 | 0.565 | 27.669 |
| Â | Â | 20 | 0.288 | 0.818 | 0.643 | 20.164 | 0.465 | 0.217 | 46.796 |
| Â | Â | 25 | 0.357 | 0.832 | -345.981 | 19619.436 | 0.459 | 0.210 | 47.097 |
| Â | Â | 30 | 0.389 | 0.871 | 0.688 | 17.652 | 0.380 | 0.144 | 56.410 |