SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server

Lars Olsen; Marco Montefiori; Khanhvi Phuc Tran; Flemming Steen Jørgensen

doi:10.1093/bioinformatics/btz037

SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server

Lars Olsen, Marco Montefiori, Khanhvi Phuc Tran, Flemming Steen Jørgensen

12 Citationer (Scopus)

Abstract

Motivation: Cytochromes P450 are the most important class of drug metabolizing enzymes. Prediction of drug metabolism is important in development of new drugs, to understand and reduce adverse drug reactions and to reduce animal testing. Results: SMARTCyp 3.0 is an updated version of our previous web server for prediction of site-of-metabolism for Cytochrome P450-mediated metabolism, now in Python 3 with increased structural coverage and new features. The SMARTCyp program is a first principle-based method using density functional theory determined activation energies for more than 250 molecules to identify the most likely site-of-metabolism. New features include a similarity measure between the query molecule and the model fragment, a new graphical interface and additional parameters expanding the structural coverage of the SMARTCyp program.

Originalsprog	Engelsk
Tidsskrift	Bioinformatics (Oxford, England)
Vol/bind	35
Udgave nummer	17
Sider (fra-til)	3174-3175
Antal sider	2
ISSN	1367-4811
DOI	https://doi.org/10.1093/bioinformatics/btz037
Status	Udgivet - 1 sep. 2019

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10.1093/bioinformatics/btz037

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abstract = "Motivation: Cytochromes P450 are the most important class of drug metabolizing enzymes. Prediction of drug metabolism is important in development of new drugs, to understand and reduce adverse drug reactions and to reduce animal testing. Results: SMARTCyp 3.0 is an updated version of our previous web server for prediction of site-of-metabolism for Cytochrome P450-mediated metabolism, now in Python 3 with increased structural coverage and new features. The SMARTCyp program is a first principle-based method using density functional theory determined activation energies for more than 250 molecules to identify the most likely site-of-metabolism. New features include a similarity measure between the query molecule and the model fragment, a new graphical interface and additional parameters expanding the structural coverage of the SMARTCyp program.",

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AU - Olsen, Lars

AU - Montefiori, Marco

AU - Tran, Khanhvi Phuc

AU - Jørgensen, Flemming Steen

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AB - Motivation: Cytochromes P450 are the most important class of drug metabolizing enzymes. Prediction of drug metabolism is important in development of new drugs, to understand and reduce adverse drug reactions and to reduce animal testing. Results: SMARTCyp 3.0 is an updated version of our previous web server for prediction of site-of-metabolism for Cytochrome P450-mediated metabolism, now in Python 3 with increased structural coverage and new features. The SMARTCyp program is a first principle-based method using density functional theory determined activation energies for more than 250 molecules to identify the most likely site-of-metabolism. New features include a similarity measure between the query molecule and the model fragment, a new graphical interface and additional parameters expanding the structural coverage of the SMARTCyp program.

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SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server

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