Table 1. Statistical parameters of CoMFA models for various sets of arguments (example from SYBYL, table JACS, 21 steroids).
|
N |
q2 |
n |
r2 |
SE |
F |
Relative contribution of variably |
||||
|
HD |
HA |
STER |
ELEC |
DA_S |
||||||
|
1 |
0.416 |
1 |
0.598 |
0.764 |
29.21 |
1.0 |
|
|
|
|
|
2 |
0.646 |
2 |
0.893 |
0.405 |
75.05 |
|
1.0 |
|
|
|
|
3 |
0.685 |
3 |
0.922 |
0.356 |
66.56 |
|
|
1.0 |
|
|
|
4 |
0.688 |
3 |
0.919 |
0.363 |
64.15 |
|
|
|
1.0 |
|
|
5 |
0.687 |
3 |
0.940 |
0.312 |
88.63 |
|
|
|
|
1.0 |
|
6 |
0.688 |
2 |
0.915 |
0.361 |
96.77 |
0.314 |
0.686 |
|
|
|
|
7 |
0.715 |
3 |
0.942 |
0.308 |
91.32 |
|
|
0.289 |
0.711 |
|
|
8 |
0.726 |
3 |
0.952 |
0.279 |
112.42 |
|
|
0.099 |
0.243 |
0.658 |
|
9 |
0.763 |
3 |
0.962 |
0.247 |
144.27 |
0.325 |
0.357 |
0.093 |
0.225 |
|
Notes: HD – donor molecular field HYBOT 3D MF
HA – acceptor molecular field HYBOT 3D MF
STER – steric molecular field SYBYL
ELEC –electrostatic molecular field SYBYL
DA_S –donor and acceptor molecular field SYBYL