From: Statistical deconvolution of enthalpic energetic contributions to MHC-peptide binding affinity
Model | QSAR Analysis 1Cerius 2SYBYL | Equation Length Terms + Constant | STATISTICAL PARAMETERS | ||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
 |  |  | TRAINING SET | TEST SET | |||||||||||||
 |  |  | LOF | SEP | r 2 | (CV) r 2 | SEE | PRESS | r | r 2 | PRESS | ||||||
Total + Electrostatic + VDW | GFA 1 | 17 | 0.308 | Â | 0.772 | Â | 0.583 | Â | Â | 23.557 | Â | 0.776 | Â | 0.602 | Â | 34.625 | Â |
 | G/PLS 1 | 16 |  |  | 0.779 |  | 0.590 |  |  | 12.387 |  | 0.740 |  | 0.547 |  | 39.552 |  |
 | PLS 2 (GFA) | 17 |  | 0.604 |  | 0.630 |  | 0.521 | 0.531 |  | 20.526 |  | 0.734 |  | 0.539 |  | 34.247 |
 | PLS 2 (G/PLS) | 16 |  | 0.571 |  | 0.615 |  | 0.438 | 0.473 |  | 15.869 |  | 0.708 |  | 0.501 |  | 41.424 |
Electrostatic + VDW | GFA 1 | 19 | 0.349 | Â | 0.767 | Â | 0.616 | Â | Â | 21.719 | Â | 0.731 | Â | 0.534 | Â | 39.464 | Â |
 | G/PLS 1 | 15 |  |  | 0.723 |  | 0.541 |  |  | 21.359 |  | 0.737 |  | 0.544 |  | 52.287 |  |
 | PLS 2 (GFA) | 19 |  | 0.675 |  | 0.194 |  | -0.055 | 0.611 |  | 25.038 |  | 0.613 |  | 0.376 |  | 66.115 |
 | PLS 2 (G/PLS) | 15 |  | 0.558 |  | 0.669 |  | 0.526 | 0.466 |  | 15.863 |  | 0.803 |  | 0.645 |  | 48.045 |
Total | GFA 1 | 18 | 0.200 | Â | 0.861 | Â | 0.751 | Â | Â | 11.071 | Â | 0.781 | Â | 0.610 | Â | 51.105 | Â |
 | G/PLS 1 | 15 |  |  | 0.665 |  | 0.299 |  |  | 39.635 |  | 0.796 |  | 0.634 |  | 40.751 |  |
 | PLS 2 (GFA) | 18 |  | 0.654 |  | 0.496 |  | 0.350 | 0.576 |  | 23.550 |  | 0.777 |  | 0.604 |  | 58.579 |
 | PLS 2 (G/PLS) | 15 |  | 0.583 |  | 0.697 |  | 0.537 | 0.471 |  | 16.669 |  | 0.861 |  | 0.742 |  | 35.160 |