Study on the Relationships Between the Structures and the Activity of the HEPT Derivatives
Wen Zhang · Chinese Journal of Applied Chemistry · 2001
The quantum chemical descriptors, topological indices A m( A m1 , A m2 , A m3 ), molecular connectivity indices m x t and hydrophobic parameters for the thirty four HEPT derivatives were calculated. The algorithms orthogonal descriptors and Leaps and Bonds regression were performed for variable selection. Multiregression and the quasi Newton neural network calculations have been carried out. The results obtained by using neural network are much better than those obtained by using multiregression. The activity mechanism has been discussed briefly.