Table 4: The Partial Least Square (PLS) statistics for 3D-QSAR.
# Factors |
R2
|
Q2
|
F |
Stability |
Pearson-r |
SD |
RMSE |
P |
1 |
0.5813 |
0.5976 |
34.7 |
0.837 |
0.7828 |
0.7167 |
0.73 |
3.79E-06 |
2 |
0.8327 |
0.752 |
59.7 |
0.425 |
0.8895 |
0.4624 |
0.57 |
4.79E-10 |
3 |
0.9181 |
0.6745 |
85.9 |
0.318 |
0.8427 |
0.3305 |
0.65 |
1.21E-12 |
(Where, R2: value of a correlation coefficient, F: variance ratio, P: significance level of the variation ratio, RMSE: Root Mean Square Error, Pearson R: correlation between predicted and observed activity for test set, Q2: value of cross-validation correlation coefficient for predicted activity).