Integrated structure- and ligand-basedin silicoapproach to predict inhibition of cytochrome P450 2D6 | Zendy

Virginie Martiny | Zendy; Pablo Carbonell | Zendy; Florent Chevillard | Zendy; Gautier Moroy | Zendy; Arnaud Nicot | Zendy; Philippe Vayer | Zendy; Bruno O. Villoutreix | Zendy; Maria A. Miteva | Zendy

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Integrated structure- and ligand-basedin silicoapproach to predict inhibition of cytochrome P450 2D6

Author(s) -

Virginie Martiny,

Pablo Carbonell,

Florent Chevillard,

Gautier Moroy,

Arnaud Nicot,

Philippe Vayer,

Bruno O. Villoutreix,

Maria A. Miteva

Publication year - 2015

Publication title -

bioinformatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.599

H-Index - 390

eISSN - 1367-4811

pISSN - 1367-4803

DOI - 10.1093/bioinformatics/btv486

Subject(s) - in silico , cyp2d6 , computational biology , docking (animal) , cytochrome p450 , molecular dynamics , quantitative structure–activity relationship , chemistry , computer science , biological system , machine learning , computational chemistry , enzyme , biology , biochemistry , gene , medicine , nursing

Cytochrome P450 (CYP) is a superfamily of enzymes responsible for the metabolism of drugs, xenobiotics and endogenous compounds. CYP2D6 metabolizes about 30% of drugs and predicting potential CYP2D6 inhibition is important in early-stage drug discovery.

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