Table 1: Statistical values for 3D-QSAR model generated by PLS.

Training set Test set
m = 6 -
n = 33 nT = 13
R2 = 0.98 Q2 = 0.67
SD = 0.14 RMSE = 0.38
F = 281.50 Pearson-R = 0.83
P = 2.28e-22 -

m = number of PLS factors in the model; n = number of molecules in the training set; nT = number of molecules in test set; R2 = coefficient of determination; Q2 = R2 for test set; SD = standard deviation of regression; RMSE = root-mean squared error; F = variance ratio; P = statistical significance; Pearson-R = Pearson correlation coefficient.