Prediction of cytochrome P450 isoform responsible for metabolizing a drug molecule.

ABSTRACT:

Background

Different isoforms of Cytochrome P450 (CYP) metabolized different types of substrates (or drugs molecule) and make them soluble during biotransformation. Therefore, fate of any drug molecule depends on how they are treated or metabolized by CYP isoform. There is a need to develop models for predicting substrate specificity of major isoforms of P450, in order to understand whether a given drug will be metabolized or not. This paper describes an in-silico method for predicting the metabolizing capability of major isoforms (e.g. CYP 3A4, 2D6, 1A2, 2C9 and 2C19).

Results

All models were trained and tested on 226 approved drug molecules. Firstly, 2392 molecular descriptors for each drug molecule were calculated using various softwares. Secondly, best 41 descriptors wer

SUBMITTER: Mishra NK 

PROVIDER: S-EPMC2912882 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature