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.

1. Exploring the biological impact of chemicals
with the ChEBI Ontology
Janna Hastings
EBI Cheminformatics and Metabolism

2. ChEBI – a database and ontology
for chemical entities of biological interest
Names, synonyms
oxytocin
Cross-references
Structures
Chemical data
Classification
Citations

3. Thursday, November 1, 2012 3

6. All ChEBI entries are classified
ChEBI Ontology
chemical entity role
chemical substance biological role
molecular entity application
group chemical role
carbonyl compound pharmaceutical
solvent
carboxy group carboxylic acid
antibacterial drug
cyclooxygenase
has part inhibitor
has role
cefpodoxime (CHEBI:606443)
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8. ChEBI ontology relationships
• Generic ontology
relationships
• Chemistry-specific
relationships
ChEBI – Chemical Entities of
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Biological Interest

9. Recent addition: ‘Metabolite of Species’

10. MetaboLights – a repository for
metabolomics experiments

11. Metabolites identified in study linked to ChEBI

12. Messerli: Chocolate consumption, cognitive function, and Nobel laureates
01/11/12
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13. How does chocolate lead to Nobel prizes?

14. Ontology enrichment analysis for chemicals in
metabolomics result based on ChEBI roles

15. Chemical—GO enrichment (uses GO-ChEBI XPs)

16. Chemical role enrichment for metabolites identified
in bipolar disorder metabolomics study
Annotation density
increases quality of
enrichment results
ChEBI cross-references
can be adapted to
be used as sources of
annotations

17. Coming Soon: BinChe – a web-based tool for
enrichment analysis based on ChEBI Ontology
Based on BinGO
plugin for CytoScape
Structure-
based
Role-
based

18. 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
Funding: BBSRC, EMBL, EU
1 November 2012
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