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Automating model building in ligand-based predictive drug discovery using the Spark framework
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Biology Education Centre.
2015 (English)Independent thesis Advanced level (professional degree), 20 credits / 30 HE creditsStudent thesis
Abstract [en]

Automation of model building enables new predictive models to be generated in a faster, easier and more straightforward way once new data is available to predict on. Automation can also reduce the demand for tedious bookkeeping that is generally needed in manual workflows (e.g. intermediate files needed to be passed between steps in a workflow). The applicability of the Spark framework related to the creation of pipelines for predictive drug discovery was here evaluated and resulted in the implementation of two pipelines that serves as a proof of concept. Spark is considered to provide good means of creating pipelines for pharmaceutical purposes and its high level approach to distributed computing reduces the effort put on the developer compared to a regular HPC implementation. 

Place, publisher, year, edition, pages
2015. , 46 p.
UPTEC X, 15 011
National Category
Computer and Information Science
URN: urn:nbn:se:uu:diva-255610OAI: oai:DiVA.org:uu-255610DiVA: diva2:822888
Educational program
Molecular Biotechnology Engineering Programme
Available from: 2015-06-17 Created: 2015-06-17 Last updated: 2015-06-17Bibliographically approved

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Biology Education Centre
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