Predicting drug metabolism: experiment and/or computation?

Johannes Kirchmair; Andreas H. Goeller; Dieter Lang; Jens Kunze; Bernard Testa; Ian D. Wilson; Robert C. Glen; Gisbert Schneider

doi:10.1038/nrd4581

Predicting drug metabolism: experiment and/or computation?

Johannes Kirchmair (Corresponding author), Andreas H. Goeller, Dieter Lang, Jens Kunze, Bernard Testa, Ian D. Wilson, Robert C. Glen, Gisbert Schneider (Corresponding author)

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Pages (from-to)	387–404
Number of pages	18
Journal	Nature Reviews. Drug Discovery
Volume	14
Issue number	6
DOIs	https://doi.org/10.1038/nrd4581
Publication status	Published - Jun 2015

Austrian Fields of Science 2012

106005 Bioinformatics
301207 Pharmaceutical chemistry

Keywords

Computational chemistry
Drug safety
Pharmacokinetics
Small molecules
ACTIVE-SITE
CYTOCHROMES P450
IN-SILICO
XENOBIOTIC METABOLISM
MASS-SPECTROMETRY
FREE-ENERGY CALCULATIONS
MONOAMINE-OXIDASE INHIBITORS
GLUTATHIONE-S-TRANSFERASE
BINDING-SITES
MOLECULAR-DYNAMICS SIMULATIONS

Access to Document

10.1038/nrd4581

Cite this

@article{3a58c04b3f3740b2bea9e72a81ef924d,

title = "Predicting drug metabolism: experiment and/or computation?",

keywords = "Computational chemistry, Drug safety, Pharmacokinetics, Small molecules, ACTIVE-SITE, CYTOCHROMES P450, IN-SILICO, XENOBIOTIC METABOLISM, MASS-SPECTROMETRY, FREE-ENERGY CALCULATIONS, MONOAMINE-OXIDASE INHIBITORS, GLUTATHIONE-S-TRANSFERASE, BINDING-SITES, MOLECULAR-DYNAMICS SIMULATIONS",

author = "Johannes Kirchmair and Goeller, \{Andreas H.\} and Dieter Lang and Jens Kunze and Bernard Testa and Wilson, \{Ian D.\} and Glen, \{Robert C.\} and Gisbert Schneider",

note = "Publisher Copyright: {\textcopyright} 2015 Macmillan Publishers Limited.",

year = "2015",

month = jun,

doi = "10.1038/nrd4581",

language = "English",

volume = "14",

pages = "387–404",

journal = "Nature Reviews. Drug Discovery",