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).