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Quantitative Prediction of Regioselectivity Toward Cytochrome P450/3A4 Using Machine Learning Approaches

✍ Scribed by Kiyoshi Hasegawa; Michio Koyama; Kimito Funatsu

Publisher: Wiley (John Wiley & Sons)
Year: 2010
Tongue: English
Weight: 269 KB
Volume: 29
Category: Article
ISSN: 1868-1743
DOI: 10.1002/minf.200900086

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✦ Synopsis

Abstract

In the drug discovery process, it is important to know the properties of both drug candidates and their metabolites. Fast and precise prediction of metabolites is essential. However, it has been difficult to predict metabolites because of the complexity of the mechanism of cytochrome P450/3A4 (CYP 3A4), which is the main metabolite enzyme of drugs. In this study, we focus on the regioselectivity of CYP 3A4, i.e., the selectivity of metabolic sites. We have developed a model to predict the regioselectivity of drug candidates by using machine learning (ML) approaches.

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