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DrugBank 4.0: shedding new light on drug metabolism

DrugBank (http://www.drugbank.ca) is a comprehensive online database containing extensive biochemical and pharmacological information about drugs, their mechanisms and their targets. Since it was first described in 2006, DrugBank has rapidly evolved, both in response to user requests and in response...

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Autores principales: Law, Vivian, Knox, Craig, Djoumbou, Yannick, Jewison, Tim, Guo, An Chi, Liu, Yifeng, Maciejewski, Adam, Arndt, David, Wilson, Michael, Neveu, Vanessa, Tang, Alexandra, Gabriel, Geraldine, Ly, Carol, Adamjee, Sakina, Dame, Zerihun T., Han, Beomsoo, Zhou, You, Wishart, David S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3965102/
https://www.ncbi.nlm.nih.gov/pubmed/24203711
http://dx.doi.org/10.1093/nar/gkt1068
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author Law, Vivian
Knox, Craig
Djoumbou, Yannick
Jewison, Tim
Guo, An Chi
Liu, Yifeng
Maciejewski, Adam
Arndt, David
Wilson, Michael
Neveu, Vanessa
Tang, Alexandra
Gabriel, Geraldine
Ly, Carol
Adamjee, Sakina
Dame, Zerihun T.
Han, Beomsoo
Zhou, You
Wishart, David S.
author_facet Law, Vivian
Knox, Craig
Djoumbou, Yannick
Jewison, Tim
Guo, An Chi
Liu, Yifeng
Maciejewski, Adam
Arndt, David
Wilson, Michael
Neveu, Vanessa
Tang, Alexandra
Gabriel, Geraldine
Ly, Carol
Adamjee, Sakina
Dame, Zerihun T.
Han, Beomsoo
Zhou, You
Wishart, David S.
author_sort Law, Vivian
collection PubMed
description DrugBank (http://www.drugbank.ca) is a comprehensive online database containing extensive biochemical and pharmacological information about drugs, their mechanisms and their targets. Since it was first described in 2006, DrugBank has rapidly evolved, both in response to user requests and in response to changing trends in drug research and development. Previous versions of DrugBank have been widely used to facilitate drug and in silico drug target discovery. The latest update, DrugBank 4.0, has been further expanded to contain data on drug metabolism, absorption, distribution, metabolism, excretion and toxicity (ADMET) and other kinds of quantitative structure activity relationships (QSAR) information. These enhancements are intended to facilitate research in xenobiotic metabolism (both prediction and characterization), pharmacokinetics, pharmacodynamics and drug design/discovery. For this release, >1200 drug metabolites (including their structures, names, activity, abundance and other detailed data) have been added along with >1300 drug metabolism reactions (including metabolizing enzymes and reaction types) and dozens of drug metabolism pathways. Another 30 predicted or measured ADMET parameters have been added to each DrugCard, bringing the average number of quantitative ADMET values for Food and Drug Administration-approved drugs close to 40. Referential nuclear magnetic resonance and MS spectra have been added for almost 400 drugs as well as spectral and mass matching tools to facilitate compound identification. This expanded collection of drug information is complemented by a number of new or improved search tools, including one that provides a simple analyses of drug–target, –enzyme and –transporter associations to provide insight on drug–drug interactions.
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spelling pubmed-39651022014-03-25 DrugBank 4.0: shedding new light on drug metabolism Law, Vivian Knox, Craig Djoumbou, Yannick Jewison, Tim Guo, An Chi Liu, Yifeng Maciejewski, Adam Arndt, David Wilson, Michael Neveu, Vanessa Tang, Alexandra Gabriel, Geraldine Ly, Carol Adamjee, Sakina Dame, Zerihun T. Han, Beomsoo Zhou, You Wishart, David S. Nucleic Acids Res VI. Genomic variation, diseases and drugs DrugBank (http://www.drugbank.ca) is a comprehensive online database containing extensive biochemical and pharmacological information about drugs, their mechanisms and their targets. Since it was first described in 2006, DrugBank has rapidly evolved, both in response to user requests and in response to changing trends in drug research and development. Previous versions of DrugBank have been widely used to facilitate drug and in silico drug target discovery. The latest update, DrugBank 4.0, has been further expanded to contain data on drug metabolism, absorption, distribution, metabolism, excretion and toxicity (ADMET) and other kinds of quantitative structure activity relationships (QSAR) information. These enhancements are intended to facilitate research in xenobiotic metabolism (both prediction and characterization), pharmacokinetics, pharmacodynamics and drug design/discovery. For this release, >1200 drug metabolites (including their structures, names, activity, abundance and other detailed data) have been added along with >1300 drug metabolism reactions (including metabolizing enzymes and reaction types) and dozens of drug metabolism pathways. Another 30 predicted or measured ADMET parameters have been added to each DrugCard, bringing the average number of quantitative ADMET values for Food and Drug Administration-approved drugs close to 40. Referential nuclear magnetic resonance and MS spectra have been added for almost 400 drugs as well as spectral and mass matching tools to facilitate compound identification. This expanded collection of drug information is complemented by a number of new or improved search tools, including one that provides a simple analyses of drug–target, –enzyme and –transporter associations to provide insight on drug–drug interactions. Oxford University Press 2014-01-01 2013-11-06 /pmc/articles/PMC3965102/ /pubmed/24203711 http://dx.doi.org/10.1093/nar/gkt1068 Text en © The Author(s) 2013. Published by Oxford University Press. http://creativecommons.org/licenses/by/3.0/ This is an Open Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/by/3.0/), which permits non-commercial reuse, distribution, and reproduction in any medium, provided the original work is properly cited. For commercial re-use, please contact journals.permissions@oup.com
spellingShingle VI. Genomic variation, diseases and drugs
Law, Vivian
Knox, Craig
Djoumbou, Yannick
Jewison, Tim
Guo, An Chi
Liu, Yifeng
Maciejewski, Adam
Arndt, David
Wilson, Michael
Neveu, Vanessa
Tang, Alexandra
Gabriel, Geraldine
Ly, Carol
Adamjee, Sakina
Dame, Zerihun T.
Han, Beomsoo
Zhou, You
Wishart, David S.
DrugBank 4.0: shedding new light on drug metabolism
title DrugBank 4.0: shedding new light on drug metabolism
title_full DrugBank 4.0: shedding new light on drug metabolism
title_fullStr DrugBank 4.0: shedding new light on drug metabolism
title_full_unstemmed DrugBank 4.0: shedding new light on drug metabolism
title_short DrugBank 4.0: shedding new light on drug metabolism
title_sort drugbank 4.0: shedding new light on drug metabolism
topic VI. Genomic variation, diseases and drugs
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3965102/
https://www.ncbi.nlm.nih.gov/pubmed/24203711
http://dx.doi.org/10.1093/nar/gkt1068
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