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 Citations (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.

Original language	English
Journal	Bioinformatics (Oxford, England)
Volume	35
Issue number	17
Pages (from-to)	3174-3175
Number of pages	2
ISSN	1367-4811
DOIs	https://doi.org/10.1093/bioinformatics/btz037
Publication status	Published - 1 Sept 2019

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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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T1 - SMARTCyp 3.0

T2 - enhanced cytochrome P450 site-of-metabolism prediction server

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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