Sökning: onr:"swepub:oai:DiVA.org:uu-121714" >
CDK-Taverna :
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Data- och informationsvetenskap -- Bioinformatik (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Bioinformatics (hsv//eng)
- NATURVETENSKAP -- Data- och informationsvetenskap -- Annan data- och informationsvetenskap (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Other Computer and Information Science (hsv//eng)
- NATURVETENSKAP -- Biologi -- Bioinformatik och systembiologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences -- Bioinformatics and Systems Biology (hsv//eng)
Nyckelord
- cheminformatics
- java
- cdk
- taverna
- workflow
- workbench
- qsar
- Bioinformatics
- Bioinformatik
- Other information technology
- Övrig informationsteknik
- Bioinformatics
- Bioinformatik
- Bioinformatik
- Bioinformatics
- Chemistry
- Kemi
- Datavetenskap med inriktning mot databasteknik
- Computer Science with specialization in Database Technology
- Statistics
- Statistik
- Beräkningsvetenskap
- Scientific Computing
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas