Prediction of cytochrome p450 mediated metabolism of designer drugs

Line Marie Nielsen; Kristian Linnet; Lars Olsen; Patrik Rydberg

doi:10.2174/1568026614666140506122202

Prediction of cytochrome p450 mediated metabolism of designer drugs

Line Marie Nielsen, Kristian Linnet, Lars Olsen, Patrik Rydberg

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4 Citationer (Scopus)

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.

Originalsprog	Engelsk
Tidsskrift	Current Topics in Medicinal Chemistry
Vol/bind	14
Udgave nummer	11
Sider (fra-til)	1365-73
Antal sider	9
ISSN	1568-0266
DOI	https://doi.org/10.2174/1568026614666140506122202
Status	Udgivet - 2014

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10.2174/1568026614666140506122202

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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.",

author = "Nielsen, {Line Marie} and Kristian Linnet and Lars Olsen and Patrik Rydberg",

year = "2014",

doi = "10.2174/1568026614666140506122202",

language = "English",

volume = "14",

pages = "1365--73",

journal = "Current Topics in Medicinal Chemistry",

issn = "1568-0266",

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TY - JOUR

T1 - Prediction of cytochrome p450 mediated metabolism of designer drugs

AU - Nielsen, Line Marie

AU - Linnet, Kristian

AU - Olsen, Lars

AU - Rydberg, Patrik

PY - 2014

Y1 - 2014

N2 - 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.

AB - 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.

U2 - 10.2174/1568026614666140506122202

DO - 10.2174/1568026614666140506122202

M3 - Journal article

SN - 1568-0266

VL - 14

SP - 1365

EP - 1373

JO - Current Topics in Medicinal Chemistry

JF - Current Topics in Medicinal Chemistry

IS - 11

ER -

Prediction of cytochrome p450 mediated metabolism of designer drugs

Abstract

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