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

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

doi:10.1021/mp3005116

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

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

28 Citations (Scopus)

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.

Original language	English
Journal	Molecular Pharmaceutics
Volume	10
Issue number	4
Pages (from-to)	1216-1223
Number of pages	8
ISSN	1543-8384
DOIs	https://doi.org/10.1021/mp3005116
Publication status	Published - 1 Apr 2013

Keywords

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

Access to Document

10.1021/mp3005116

Cite this

@article{27c9f4300e60425d83e88c47f8fa2019,

title = "The contribution of atom accessibility to site of metabolism models for cytochromes P450",

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.",

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

author = "Patrik Rydberg and M. Rostkowski and D.E. Gloriam and L. Olsen",

year = "2013",

month = apr,

day = "1",

doi = "10.1021/mp3005116",

language = "English",

volume = "10",

pages = "1216--1223",

journal = "Molecular Pharmaceutics",

issn = "1543-8384",

publisher = "American Chemical Society",

number = "4",

}

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 -

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

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this