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).:The structure-activity

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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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