Table 5.
Model | QSAR Analysis 1 Cerius 2 SYBYL |
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 | 13 | 0.204 | 0.796 | 0.681 | 12.949 | 0.762 | 0.499 | 41.896 | ||||||||
G/PLS 1 | 16 | - | 0.789 | 0.611 | 16.029 | 0.843 | 0.711 | 37.423 | |||||||||
PLS2 (GFA) | 13 | 0.593 | 0.546 | 0.439 | 0.533 | 19.349 | 0.714 | 0.510 | 41.707 | ||||||||
PLS2 (G/PLS) | 16 | 0.704 | 0.432 | 0.284 | 0.628 | 30.279 | 0.818 | 0.699 | 42.235 | ||||||||
Electrostatic + VDW | GFA 1 | 13 | 0.242 | 0.751 | 0.647 | 15.194 | 0.698 | 0.487 | 37.794 | ||||||||
G/PLS 1 | 19 | - | 0.643 | 0.355 | 23.922 | 0.605 | 0.366 | 40.364 | |||||||||
PLS2 (GFA) | 13 | 0.548 | 0.659 | 0.528 | 0.466 | 14.709 | 0.344 | 0.118 | 51.406 | ||||||||
PLS2 (G/PLS) | 19 | 0.729 | 0.523 | 0.254 | 0.583 | 25.187 | 0.480 | 0.230 | 45.155 | ||||||||
Total | GFA 1 | 20 | 0.280 | 0.810 | 0.624 | - | 0.210 | 0.044 | 60.931 | ||||||||
G/PLS 1 | 20 | - | 0.528 | 0.072 | 28.473 | 0.513 | 0.263 | 58.726 | |||||||||
PLS2 (GFA) | 20 | 0.627 | 0.539 | 0.369 | 0.536 | 19.527 | 0.636 | 0.405 | 47.833 | ||||||||
PLS2 (G/PLS) | 20 | 0.654 | 0.434 | 0.256 | 0.571 | 24.467 | 0.625 | 0.425 | 52.133 |