Table 3.
QSAR Results Based on Binding Pockets for GFA and G/PLS Total, Electrostatic + VDW and Total + Electrostatic + VDW models.
| Model |
QSAR Analysis (Cerius) |
Equation Length Terms + Constant |
STATISTICAL PARAMETERS | ||||||
| Training Set | Test Set | ||||||||
| LOF | r 2 | (CV) r 2 | PRESS | r | r 2 | PRESS | |||
| Total + Electrostatic + VDW | GFA | 10 | 0.389 | 0.600 | -124.999 | 7124.376 | 0.468 | 0.219 | 46.369 |
| 11 | 0.371 | 0.634 | -14.618 | 883.095 | 0.510 | 0.26 | 55.733 | ||
| 12 | 0.362 | 0.659 | -8.917 | 560.716 | 0.310 | 0.096 | 62.863 | ||
| 13* | 0.204 | 0.796 | 0.681 | 12.949 | 0.706 | 0.499 | 41.896 | ||
| 14 | 0.349 | 0.700 | -3.314 | 243.918 | 0.456 | 0.208 | 49.137 | ||
| 15 | 0.383 | 0.686 | -4.476 | 309.647 | 0.603 | 0.364 | 47.871 | ||
| G/PLS | 15 | - | 0.725 | 0.378 | 35.166 | 0.835 | 0.697 | 38.873 | |
| 16 | - | 0.789 | 0.611 | 16.029 | 0.843 | 0.711 | 37.423 | ||
| 17 | - | 0.747 | 0.541 | 25.978 | 0.603 | 0.363 | 48.927 | ||
| 18 | - | 0.751 | 0.452 | 30.988 | 0.300 | 0.090 | 73.148 | ||
| 19 | - | 0.706 | 0.210 | 44.652 | 0.673 | 0.453 | 44.598 | ||
| 20 | - | 0.780 | -3.724 | 267.126 | 0.683 | 0.566 | 44.150 | ||
| Electrostatic + VDW | GFA | 10 | 0.380 | 0.609 | 0.456 | 30.733 | 0.484 | 0.235 | 54.237 |
| 11 | 0.382 | 0.623 | -74.601 | 4105.114 | 0.711 | 0.506 | 43.208 | ||
| 12 | 0.381 | 0.641 | -41.045 | 2377.363 | 0.539 | 0.291 | 51.036 | ||
| 13* | 0.242 | 0.751 | 0.647 | 15.194 | 0.698 | 0.487 | 37.794 | ||
| 14 | 0.391 | 0.664 | -8.114 | 515.361 | 0.550 | 0.302 | 45.419 | ||
| 15 | 0.376 | 0.692 | -15.787 | 949.215 | 0.469 | 0.220 | 53.413 | ||
| G/PLS | 15 | - | 0.572 | -569.948 | 32283.278 | 0.465 | 0.217 | 51.444 | |
| 16 | - | 0.577 | -104.575 | 5969.542 | 0.511 | 0.261 | 48.315 | ||
| 17 | - | 0.584 | -113.848 | 6493.914 | 0.597 | 0.356 | 45.638 | ||
| 18 | - | 0.593 | -122.821 | 7001.277 | 0.199 | 0.039 | 67.477 | ||
| 19* | - | 0.643 | 0.355 | 23.922 | 0.605 | 0.366 | 40.364 | ||
| 20 | - | 0.601 | -47.383 | 2736.736 | 0.683 | 0.466 | 46.301 | ||
| Total | GFA | 15 | 0.436 | 0.643 | -56.544 | 3253.745 | -0.004 | 0.000 | 73.957 |
| 16 | 0.435 | 0.661 | -101.188 | 5778.054 | 0.044 | 0.002 | 69.087 | ||
| 17 | 0.450 | 0.666 | -78.722 | 4507.744 | -0.010 | 0.000 | 72.814 | ||
| 18 | 0.450 | 0.683 | -65.648 | 3768.511 | 0.052 | 0.003 | 69.644 | ||
| 19 | 0.464 | 0.690 | -89.022 | 5090.131 | 0.051 | 0.003 | 70.689 | ||
| 20* | 0.280 | 0.810 | 0.624 | 16.523 | 0.210 | 0.044 | 60.931 | ||
| G/PLS | 15 | - | 0.506 | -331.296 | 18789.097 | 0.103 | 0.011 | 66.251 | |
| 16 | - | 0.524 | -514.358 | 29140.068 | -0.041 | 0.002 | 71.126 | ||
| 17 | - | 0.507 | -132.796 | 7565.245 | 0.016 | 0.000 | 73.793 | ||
| 18 | - | 0.519 | -87.558 | 5007.347 | 0.177 | 0.031 | 66.411 | ||
| 19 | - | 0.514 | -359.474 | 20382.411 | 0.208 | 0.043 | 66.397 | ||
| 20* | - | 0.528 | 0.072 | 28.473 | 0.513 | 0.263 | 58.726 | ||
* Indicates where outliers have been removed.