Development of NEural network simulator for structure-activity COrrelation of molecules : Neco

Abstract

A perceptron type neural network simulator for structure-activity correlation of molecules, Neco, has been developed with two different pre-education methods : back propagation method and reconstruction of weight matrix method.
Since the program was written in C, it is executable on popular Unix workstations. The number of intermediate layered units in intermediate layer and intermediate layer itself can be set arbitrarily by the user.
As an example of application, conformations of norbornene isomers were predicted using ¹³C-NMR data. The predicted conformations are in excellent agreement with experiments.
By reconstructing the weight matrix, it was suggested that ¹³C -NMR data of only two specified carbons in the norbornene skeleton have strong correlation with the conformation (exo and endo) of the main branch. This was verified by the parameter scan method.