WhichCyp: prediction of cytochromes P450 inhibition

被引：59

作者：

Rostkowski, Michal ^{[1
]}

Spjuth, Ola ^{[2
]}

Rydberg, Patrik ^{[1
]}

机构：

[1] Univ Copenhagen, Dept Drug Design & Pharmacol, DK-2100 Copenhagen, Denmark

[2] Uppsala Univ, Dept Pharmaceut Biosci, SE-75124 Uppsala, Sweden

来源：

BIOINFORMATICS | 2013年 / 29卷 / 16期

关键词：

SOURCE [!text type='JAVA']JAVA[!/text] LIBRARY; DEVELOPMENT KIT CDK; METABOLISM; BIOCLIPSE; SUPPORT; SITES;

D O I：

10.1093/bioinformatics/btt325

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

In this work we present WhichCyp, a tool for prediction of which cytochromes P450 isoforms (among 1A2, 2C9, 2C19, 2D6 and 3A4) a given molecule is likely to inhibit. The models are built from experimental high-throughput data using support vector machines and molecular signatures.

引用

页码：2051 / 2052

页数：2

共 19 条

[1] Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse [J].

Carlsson, Lars ;

Spjuth, Ola ;

Adams, Samuel ;

Glen, Robert C. ;

Boyer, Scott .

BMC BIOINFORMATICS, 2010, 11

[2] LIBSVM: A Library for Support Vector Machines [J].

Chang, Chih-Chung ;

Lin, Chih-Jen .

ACM TRANSACTIONS ON INTELLIGENT SYSTEMS AND TECHNOLOGY, 2011, 2 (03)

[3] Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers [J].

Cheng, Feixiong ;

Yu, Yue ;

Shen, Jie ;

Yang, Lei ;

Li, Weihua ;

Liu, Guixia ;

Lee, Philip W. ;

Tang, Yun .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2011, 51 (05) :996-1011

[4] SUPPORT-VECTOR NETWORKS [J].

CORTES, C ;

VAPNIK, V .

MACHINE LEARNING, 1995, 20 (03) :273-297

[5] The signature molecular descriptor. 1. Using extended valence sequences in QSAR and QSPR studies [J].

Faulon, JL ;

Visco, DP ;

Pophale, RS .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2003, 43 (03) :707-720

[6] Cytochrome P450s and other enzymes in drug metabolism and toxicity [J].

Guengerich, FP .

AAPS JOURNAL, 2006, 8 (01) :E101-E111

[7] Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms [J].

Kirchmair, Johannes ;

Williamson, Mark J. ;

Tyzack, Jonathan D. ;

Tan, Lu ;

Bond, Peter J. ;

Bender, Andreas ;

Glen, Robert C. .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2012, 52 (03) :617-648

[8] COMPARISON OF PREDICTED AND OBSERVED SECONDARY STRUCTURE OF T4 PHAGE LYSOZYME [J].

MATTHEWS, BW .

BIOCHIMICA ET BIOPHYSICA ACTA, 1975, 405 (02) :442-451

[9]

OBOYLE NM, 2011, J CHEMINFORMATICS, V3, DOI [DOI 10.1186/1758-2946-3-33, 10.1186/1758-2946-3-33]

[10]

Rydberg P., 2012, Curr. Inorg. Chem, V2, P292

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