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SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
Open accessAbstract
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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Metadata
- Authors
- Rydberg, P., Gloriam, D. E., Zaretzki, J., Breneman, C., & Olsen, L.
- Venue
- ACS Medicinal Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-03-15
- Volume
- 1
- Issue
- 3
- Pages
- 96-100
- ISSN
- 1948-5875 (ISSN-L)
- OpenAlex
- W1974254541
- Cited by
- 327
- References
- 23
- FWCI
- 13.28
- Type
- journal article
- Language
- en
- Open access
- green
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