The contribution of atom accessibility to site of metabolism models for cytochromes P450
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The contribution of atom accessibility to site of metabolism models for cytochromes P450. / Rydberg, Patrik; Rostkowski, M.; Gloriam, D.E.; Olsen, L.
In: Molecular Pharmaceutics, Vol. 10, No. 4, 01.04.2013, p. 1216-1223.Research output: Contribution to journal › Journal article › Research › peer-review
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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 https://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 https://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
VL - 10
SP - 1216
EP - 1223
JO - Molecular Pharmaceutics
JF - Molecular Pharmaceutics
SN - 1543-8384
IS - 4
ER -
ID: 45249264