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CDK-Taverna: an open workflow environment for cheminformatics
Fachhochschule Gelsenkirchen.
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmaceutical Biosciences.
Fachhochschule Gelsenkirchen.
European Bioinformatics Institute, Cambridge, UK.
2010 (English)In: BMC Bioinformatics, ISSN 1471-2105, E-ISSN 1471-2105, Vol. 11, p. 159-Article in journal (Refereed) Published
Abstract [en]

Background

Small molecules are of increasing interest for bioinformatics in areas such as metabolomics and drug discovery. The recent release of large open access chemistry databases generates a demand for flexible tools to process them and discover new knowledge. To freely support open science based on these data resources, it is desirable for the processing tools to be open-source and available for everyone.

Results

Here we describe a novel combination of the workflow engine Taverna and the cheminformatics library Chemistry Development Kit (CDK) resulting in a open source workflow solution for cheminformatics. We have implemented more than 160 different workers to handle specific cheminformatics tasks. We describe the applications of CDK-Taverna in various usage scenarios.

Conclusions

The combination of the workflow engine Taverna and the Chemistry Development Kit provides the first open source cheminformatics workflow solution for the biosciences. With the Taverna-community working towards a more powerful workflow engine and a more user-friendly user interface, CDK-Taverna has the potential to become a free alternative to existing proprietary workflow tools.

Place, publisher, year, edition, pages
2010. Vol. 11, p. 159-
Keywords [en]
cheminformatics, java, cdk, taverna, workflow, workbench, qsar
National Category
Bioinformatics (Computational Biology) Other Computer and Information Science Bioinformatics and Systems Biology
Research subject
Bioinformatics; Chemistry; Computer Science with specialization in Database Technology; Statistics; Scientific Computing
Identifiers
URN: urn:nbn:se:uu:diva-121714DOI: 10.1186/1471-2105-11-159ISI: 000277195900001OAI: oai:DiVA.org:uu-121714DiVA, id: diva2:306204
Projects
Chemistry Development KitAvailable from: 2010-03-29 Created: 2010-03-29 Last updated: 2018-01-12Bibliographically approved

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CiteExportLink to record
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Citation style
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