using chebi to explore the underlying biology in metabolomics studies
DESCRIPTION
ChEBI is a chemical database and ontology that is widely used to annotate biological data. Here, we show a tool that is currently in development that allows exploration of the biological annotations for metabolites that are found to be enriched in metabolomics investigations. This tool will be made available online soon.TRANSCRIPT
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Exploring the biological impact of chemicals
with the ChEBI Ontology
Janna HastingsEBI Cheminformatics and Metabolism
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ChEBI – a database and ontologyfor chemical entities of biological interest
Names, synonyms
Structures
Chemical data
Cross-references
Classification
Citations
oxytocin
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Wednesday, April 12, 2023 3
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All ChEBI entries are classified
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ChEBI Ontology
chemical entity role
carboxylic acid
application
antibacterial drug
cefpodoxime (CHEBI:606443)
pharmaceutical
biological role
chemical role
chemical substance
molecular entitygroup
carbonyl compoundsolvent
has role
cyclooxygenaseinhibitor
carboxy group
has part
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ChEBI – Chemical Entities of Biological Interest
12.04.23 8
ChEBI ontology relationships
• Generic ontology relationships
• Chemistry-specific relationships
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Recent addition: ‘Metabolite of Species’
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MetaboLights – a repository for metabolomics experiments
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Metabolites identified in study linked to ChEBI
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12/04/2312
Messerli: Chocolate consumption, cognitive function, and Nobel laureates
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How does chocolate lead to Nobel prizes?
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Ontology enrichment analysis for chemicals in metabolomics result based on ChEBI roles
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Chemical—GO enrichment (uses GO-ChEBI XPs)
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Chemical role enrichment for metabolites identified in bipolar disorder metabolomics study
Annotation density increases quality of enrichment results
ChEBI cross-referencescan be adapted tobe used as sources ofannotations
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Coming Soon: BinChe – a web-based tool for enrichment analysis based on ChEBI Ontology
Structure-based
Role-based
Based on BinGOplugin for CytoScape
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THANKS
Christoph Steinbeck
Bhavana Harsha, Pablo Moreno, Stephan Beisken
Venkatesh Muthukrishnan, Adriano Dekker
Marcus Ennis, Gareth Owen, Steve Turner
Reza Salek, Kenneth Haug, Mark Williams
12 April 202318
Funding: BBSRC, EMBL, EU