Driving force prediction for inclusion complexation of α-cyclodextrin with benzene derivatives by a wavelet neural network

A wavelet neural network (WNN) has been constructed and used to predict the binding constant for the inclusion of α-cyclodextrin with benzene derivatives from the substituent molar refraction (Rm) and hydrophobic constant (π). The ln Ka values predicted by WNN from Rm and π are close to the experimental data. The results indicate that the inclusion complexation of α-cyclodextrin with mono- and 1,4-disubstituted benzene is dominantly driven by the van der Waals force and hydrophobic interactions.