期刊
ACS MEDICINAL CHEMISTRY LETTERS
卷 1, 期 3, 页码 96-100出版社
AMER CHEMICAL SOC
DOI: 10.1021/ml100016x
关键词
Cytochromes P450; metabolism; DFT; density functional theory; heme
资金
- Benzon Foundation
- Danish medical research council
- NIH [1P20HG003899-01 (RECCR)]
- RPI Center For Biotechnology and Interdisciplinary Studies
SMARTCyp is an in silico method that predicts the sites of cytochrome P450-mediated metabolism of druglike molecules. The method is foremost a reactivity model, and as such, it shows a preference for predicting sites that are metabolized by the cytochrome P450 3A4 isoform. SMARTCyp predicts the site of metabolism directly from the 2D structure of a molecule, without requiring calculation of electronic properties or generation of 3D structures. This is a major advantage, because it makes SMARTCyp very fast. Other advantages are that experimental data are not a prerequisite to create the model, and it can easily be integrated with other methods to create models for other cytochrome P450 isoforms. Benchmarking tests on a database of 394 3A4 substrates show that SMARTCyp successfully identifies at least one metabolic site in the top two ranked positions 76% of the time. SMARTCyp is available for download at http://www.farma.ku.dk/p450.
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