The Contribution of Atom Accessibility to Site of Metabolism Models for Cytochromes P450

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.