Prediction of the rodent carcinogenicity of organic compounds from their chemical structures using the FALS method.

I Moriguchi, H Hirano, S Hirono

Index: Environ. Health Perspect. 104 Suppl 5 , 1051-8, (1996)

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Abstract

Fuzzy adaptive least-squares (FALS), a pattern recognition method recently developed in our laboratory for correlating structure with activity rating, was used to generate quantitative structure-activity relationship (QSAR) models on the carcinogenicity of organic compounds of several chemical classes. Using the predictive models obtained from the chemical class-based FALS QSAR approach, the rodent carcinogenicity or noncarcinogenicity of a group of organic chemicals currently being tested by the U.S. National Toxicology Program was estimated from their chemical structures.