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 alpha-cyclodextrin with benzene derivatives from the substituent molar refraction (R-m) and hydrophsbic constant (pi). The In K-a values predicted by WNN from R-m and pi are close to the experimental data. The results indicate that the inclusion complexation of alpha-cyclodextrin with mono- and 1,4-disubstituted benzene is dominantly driven by the van der Waals force and hydrophobic interactions. (C) 1998 Elsevier Science B.V. All rights reserved.