title: Prediction of cytochrome p450 mediated metabolism of designer drugs.
abstract: The analysis of designer drugs in human plasma is highly complex, as most of these drugs are metabolized quickly, and often into multiple products. For novel designer drugs, it is common that reference compounds for these metabolites are unavailable at the time of analysis. Hence, the usage of in silico procedures to accurately predict the chemical structures of these metabolites would be very useful. In this study, the differences between several methods for prediction of site of metabolism for cytochrome P450 mediated drug metabolism are described, and their prediction accuracies are analyzed on a set of designer drugs. It is found that ligand-based methods, which are simpler and faster, are better than or at least as good as much more complex structure-based methods.
authors.forename: Line Marie
authors.initials: LM
authors.lastname: Nielsen
authors.forename: Kristian
authors.initials: K
authors.lastname: Linnet
authors.forename: Lars
authors.initials: L
authors.lastname: Olsen
authors.affiliation: Section of Forensic Chemistry, Faculty of Health and Medical Sciences, University of Copenhagen, Denmark. line.marie.nielsen@sund.ku.dk.
authors.forename: Patrik
authors.initials: P
authors.lastname: Rydberg
mesh_terms: D003577:Cytochrome P-450 Enzyme System / Q000378:metabolism*; D015198:Designer Drugs / Q000737:chemistry / Q000378:metabolism*; D006801:Humans; D008024:Ligands; D015394:Molecular Structure
chemical_list: D015198:Designer Drugs; D008024:Ligands; D003577:Cytochrome P-450 Enzyme System