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The ChEMBL database as linked open data
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmaceutical Biosciences.ORCID iD: 0000-0002-8083-2864
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2013 (English)In: Journal of Cheminformatics, ISSN 1758-2946, Vol. 5, no 1, 23- p.Article in journal (Refereed) Published
Abstract [en]

Background: Making data available as Linked Data using Resource Description Framework (RDF) promotes integration with other web resources. RDF documents can natively link to related data, and others can link back using Uniform Resource Identifiers (URIs). RDF makes thedata machine-readable and uses extensible vocabularies for additional information, making it easier to scale up inference and data analysis. 

Results: This paper describes recent developments in an ongoing project converting data from the ChEMBL database into RDF triples. Relative to earlier versions, this updated version of ChEMBL-RDF uses recently introduced ontologies, including CHEMINF and CiTO; exposes more information from the database; and is now available as dereferencable,linked data. To demonstrate these new features, we present novel use cases showing further integration with other web resources, including Bio2RDF, Chem2Bio2RDF, and ChemSpider, and showing the use of standard ontologies for querying. 

Conclusions: We have illustrated the advantages of using open standards and ontologies to link the ChEMBL database to other databases. Using those links and the knowledge encoded in standards and ontologies, theChEMBL-RDF resource creates a foundation for integrated semantic web cheminformatics applications, such as the presented decision support.

Place, publisher, year, edition, pages
2013. Vol. 5, no 1, 23- p.
Keyword [en]
ChEMBL; Bioactivity; Semantic web; Resource Description Framework; Linked Data
National Category
Bioinformatics (Computational Biology)
Research subject
URN: urn:nbn:se:uu:diva-202125DOI: 10.1186/1758-2946-5-23ISI: 000321283500001PubMedID: 23657106OAI: diva2:630992
Swedish Research Council, 2011-6129eSSENCE - An eScience Collaboration
Available from: 2013-06-19 Created: 2013-06-19 Last updated: 2013-08-16Bibliographically approved

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Spjuth, Ola
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