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

TY - JOUR

T1 - The contribution of atom accessibility to site of metabolism models for cytochromes P450

AU - Rydberg, Patrik

AU - Rostkowski, M.

AU - Gloriam, D.E.

AU - Olsen, L.

PY - 2013/4/1

Y1 - 2013/4/1

N2 - 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.

AB - 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.

KW - Binding Sites

KW - Chemistry, Pharmaceutical

KW - Computer Simulation

KW - Cytochrome P-450 Enzyme System

KW - Drug Design

KW - Humans

KW - Isoenzymes

KW - Models, Chemical

KW - Models, Molecular

KW - Molecular Conformation

KW - Solvents

KW - Surface Properties

UR - http://www.scopus.com/inward/record.url?scp=84875797401&partnerID=8YFLogxK

U2 - 10.1021/mp3005116

DO - 10.1021/mp3005116

M3 - Journal article

C2 - 23339440

AN - SCOPUS:84875797401

SN - 1543-8384

VL - 10

SP - 1216

EP - 1223

JO - Molecular Pharmaceutics

JF - Molecular Pharmaceutics

IS - 4

ER -