(Received: October 11, 1994; Accepted for publication: November 18, 1994)
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 ^{13}C-NMR data. The predicted
conformations are in excellent agreement with experiments.
By reconstructing the weight matrix, it was suggested that
^{13}C-NMR data of only two specified carbons int the
norbornene skeleton have strong correlation with the conformation
(exo and endo) of the main branch. This was verified by the parameter
scan method.
Keywords: Perceptron type neural network, Back propagation, Reconstruction