Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Development of NEural network simulator for structure-activity COrrelation of molecules : Neco (2)
The structure-activity relationship between 13C-NMR chemical shifts and the carcinogenicity of polycyclic aromatic hydrocarbons (PAH)
Yoshimi ISUUmpei NAGASHIMAHaruo HOSOYAShigeru OHSHIMAYohko SAKAMOTOTomoo AOYAMA
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1996 Volume 3 Issue 1 Pages 1-9

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Abstract

In order to study the structure-activity relationship between 13C-NMR chemical shifts and the carcinogenicity of eleven polycyclic aromatic hydrocarbons (PAH), a neural network analysis was performed with the reconstruction method which is a pre-learning method and the relationship between input and output data is suggested.
The neural network applied is a standard perceptron type with three layers. In this analysis 13C-NMR chemical shifts are treated as structuraldata and the carcinogenicity as output.
It has been reported that electron density in three regions, i.e., L, K and bay regions has strong correlation with the carcinogenicity of PAH.
Importance of these three regions is suggested by reconstructing the weight matrices.

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© Society of Computer Chemistry, Japan
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