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Mol Pharm. 2013 Apr 1;10(4):1216-23. doi: 10.1021/mp3005116. Epub 2013 Jan 22.

The contribution of atom accessibility to site of metabolism models for cytochromes P450.

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1
Department of Drug Design and Pharmacology, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark. pry@sund.ku.dk

Abstract

Three different types of atom accessibility descriptors are investigated in relation to site of metabolism predictions. To enable the integration of local accessibility we have constructed 2DSASA, a method for the calculation of the atomic solvent accessible surface area that is independent of 3D coordinates. The method was implemented in the SMARTCyp site of metabolism prediction models and improved the results by up to 4 percentage points for nine cytochrome P450 isoforms. The final models are made available at http://www.farma.ku.dk/smartcyp.

PMID:
23339440
DOI:
10.1021/mp3005116
[Indexed for MEDLINE]
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