Automating model building in ligand-based predictive drug discovery using the Spark framework

Automating model building in ligand-based predictive drug discovery using the Spark framework

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 ne...

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Bibliographic Details
Main Author: Arvidsson, Staffan
Format: Others
Language:English
Published: Uppsala universitet, Institutionen för biologisk grundutbildning 2015
Subjects:
Computer and Information Sciences
Data- och informationsvetenskap
Online Access:http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-255610
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spelling ndltd-UPSALLA1-oai-DiVA.org-uu-2556102018-01-12T05:10:36ZAutomating model building in ligand-based predictive drug discovery using the Spark frameworkengArvidsson, StaffanUppsala universitet, Institutionen för biologisk grundutbildning2015Computer and Information SciencesData- och informationsvetenskapAutomation 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.  Student thesisinfo:eu-repo/semantics/bachelorThesistexthttp://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-255610UPTEC X ; 15 011application/pdfinfo:eu-repo/semantics/openAccess
collection NDLTD
language English
format Others
sources NDLTD
topic Computer and Information Sciences
Data- och informationsvetenskap
spellingShingle Computer and Information Sciences
Data- och informationsvetenskap
Arvidsson, Staffan
Automating model building in ligand-based predictive drug discovery using the Spark framework
description 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. 
author Arvidsson, Staffan
author_facet Arvidsson, Staffan
author_sort Arvidsson, Staffan
title Automating model building in ligand-based predictive drug discovery using the Spark framework
title_short Automating model building in ligand-based predictive drug discovery using the Spark framework
title_full Automating model building in ligand-based predictive drug discovery using the Spark framework
title_fullStr Automating model building in ligand-based predictive drug discovery using the Spark framework
title_full_unstemmed Automating model building in ligand-based predictive drug discovery using the Spark framework
title_sort automating model building in ligand-based predictive drug discovery using the spark framework
publisher Uppsala universitet, Institutionen för biologisk grundutbildning
publishDate 2015
url http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-255610
work_keys_str_mv AT arvidssonstaffan automatingmodelbuildinginligandbasedpredictivedrugdiscoveryusingthesparkframework
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