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

Research output: Contribution to journalJournal articleResearchpeer-review

Patrik Rydberg, M. Rostkowski, D.E. Gloriam, L. Olsen

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.
Original languageEnglish
JournalMolecular Pharmaceutics
Volume10
Issue number4
Pages (from-to)1216-1223
Number of pages8
ISSN1543-8384
DOIs
Publication statusPublished - 1 Apr 2013

    Research areas

  • Binding Sites, Chemistry, Pharmaceutical, Computer Simulation, Cytochrome P-450 Enzyme System, Drug Design, Humans, Isoenzymes, Models, Chemical, Models, Molecular, Molecular Conformation, Solvents, Surface Properties

ID: 45249264