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

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

SMARTCyp 3.0 : enhanced cytochrome P450 site-of-metabolism prediction server. / Olsen, Lars; Montefiori, Marco; Tran, Khanhvi Phuc; Jørgensen, Flemming Steen.

In: Bioinformatics (Oxford, England), Vol. 35, No. 17, 01.09.2019, p. 3174-3175.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Olsen, L, Montefiori, M, Tran, KP & Jørgensen, FS 2019, 'SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server', Bioinformatics (Oxford, England), vol. 35, no. 17, pp. 3174-3175. https://doi.org/10.1093/bioinformatics/btz037

APA

Olsen, L., Montefiori, M., Tran, K. P., & Jørgensen, F. S. (2019). SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server. Bioinformatics (Oxford, England), 35(17), 3174-3175. https://doi.org/10.1093/bioinformatics/btz037

Vancouver

Olsen L, Montefiori M, Tran KP, Jørgensen FS. SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server. Bioinformatics (Oxford, England). 2019 Sep 1;35(17):3174-3175. https://doi.org/10.1093/bioinformatics/btz037

Author

Olsen, Lars ; Montefiori, Marco ; Tran, Khanhvi Phuc ; Jørgensen, Flemming Steen. / SMARTCyp 3.0 : enhanced cytochrome P450 site-of-metabolism prediction server. In: Bioinformatics (Oxford, England). 2019 ; Vol. 35, No. 17. pp. 3174-3175.

Bibtex

@article{88359056fd7740d597377b44d6b6a13c,
title = "SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server",
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. AVAILABILITY AND IMPLEMENTATION: The SMARTCyp server is freely available for use on the web at smartcyp.sund.ku.dk. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.",
author = "Lars Olsen and Marco Montefiori and Tran, {Khanhvi Phuc} and J{\o}rgensen, {Flemming Steen}",
year = "2019",
month = sep,
day = "1",
doi = "10.1093/bioinformatics/btz037",
language = "English",
volume = "35",
pages = "3174--3175",
journal = "Bioinformatics (Online)",
issn = "1367-4811",
publisher = "Oxford University Press",
number = "17",

}

RIS

TY - JOUR

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

PY - 2019/9/1

Y1 - 2019/9/1

N2 - 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. AVAILABILITY AND IMPLEMENTATION: The SMARTCyp server is freely available for use on the web at smartcyp.sund.ku.dk. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

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. AVAILABILITY AND IMPLEMENTATION: The SMARTCyp server is freely available for use on the web at smartcyp.sund.ku.dk. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

UR - http://www.scopus.com/inward/record.url?scp=85068585684&partnerID=8YFLogxK

U2 - 10.1093/bioinformatics/btz037

DO - 10.1093/bioinformatics/btz037

M3 - Journal article

C2 - 30657882

AN - SCOPUS:85068585684

VL - 35

SP - 3174

EP - 3175

JO - Bioinformatics (Online)

JF - Bioinformatics (Online)

SN - 1367-4811

IS - 17

ER -

ID: 228250636