Table 3 |
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|
QSAR Results Based on Binding Pockets for GFA and G/PLS Total, Electrostatic + VDW and Total + Electrostatic + VDW models. |
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|
Model |
QSAR Analysis (Cerius) |
Equation Length Terms + Constant |
STATISTICAL PARAMETERS |
||||||
|
|
|||||||||
|
Training Set |
Test Set |
||||||||
|
|
|||||||||
|
LOF |
r2 |
(CV) r2 |
PRESS |
r |
r2 |
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 |
||
|
|
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|
* Indicates where outliers have been removed. |
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|
Davies et al. BMC Structural Biology 2006 6:5 doi:10.1186/1472-6807-6-5 |
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