{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,1]],"date-time":"2025-10-01T18:08:50Z","timestamp":1759342130693},"reference-count":11,"publisher":"Oxford University Press (OUP)","issue":"1","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2015,1,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Motivation: Web-based workflow systems have gained considerable momentum in sequence-oriented bioinformatics. In structural bioinformatics, however, such systems are still relatively rare; while commercial stand-alone workflow applications are common in the pharmaceutical industry, academic researchers often still rely on command-line scripting to glue individual tools together.<\/jats:p>\n               <jats:p>Results: In this work, we address the problem of building a web-based system for workflows in structural bioinformatics. For the underlying molecular modelling engine, we opted for the BALL framework because of its extensive and well-tested functionality in the field of structural bioinformatics. The large number of molecular data structures and algorithms implemented in BALL allows for elegant and sophisticated development of new approaches in the field. We hence connected the versatile BALL library and its visualization and editing front end BALLView with the Galaxy workflow framework. The result, which we call ballaxy, enables the user to simply and intuitively create sophisticated pipelines for applications in structure-based computational biology, integrated into a standard tool for molecular modelling.<\/jats:p>\n               <jats:p>Availability and implementation: \u2003ballaxy consists of three parts: some minor modifications to the Galaxy system, a collection of tools and an integration into the BALL framework and the BALLView application for molecular modelling. Modifications to Galaxy will be submitted to the Galaxy project, and the BALL and BALLView integrations will be integrated in the next major BALL release. After acceptance of the modifications into the Galaxy project, we will publish all ballaxy tools via the Galaxy toolshed. In the meantime, all three components are available from http:\/\/www.ball-project.org\/ballaxy . Also, docker images for ballaxy are available at https:\/\/registry.hub.docker.com\/u\/anhi\/ballaxy\/dockerfile\/ . ballaxy is licensed under the terms of the GPL.<\/jats:p>\n               <jats:p>Supplementary information : Supplementary data are available at Bioinformatics online.<\/jats:p>\n               <jats:p>Contact: \u00a0anna.hildebrandt@bioinf.uni-sb.de or andreas.hildebrandt@uni-mainz.de<\/jats:p>","DOI":"10.1093\/bioinformatics\/btu574","type":"journal-article","created":{"date-parts":[[2014,9,3]],"date-time":"2014-09-03T06:17:49Z","timestamp":1409725069000},"page":"121-122","source":"Crossref","is-referenced-by-count":7,"title":["ballaxy: web services for structural bioinformatics"],"prefix":"10.1093","volume":"31","author":[{"given":"Anna Katharina","family":"Hildebrandt","sequence":"first","affiliation":[{"name":"1 Center for Bioinformatics, Saarland University, 66041 Saarbr\u00fccken, 2 Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, University of T\u00fcbingen, 72607 T\u00fcbingen and 3 Chair for Software-Engineering and Bioinformatics, Institute for Informatics, Johannes-Gutenberg-University Mainz, 55128 Mainz, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Daniel","family":"St\u00f6ckel","sequence":"additional","affiliation":[{"name":"1 Center for Bioinformatics, Saarland University, 66041 Saarbr\u00fccken, 2 Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, University of T\u00fcbingen, 72607 T\u00fcbingen and 3 Chair for Software-Engineering and Bioinformatics, Institute for Informatics, Johannes-Gutenberg-University Mainz, 55128 Mainz, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nina M.","family":"Fischer","sequence":"additional","affiliation":[{"name":"1 Center for Bioinformatics, Saarland University, 66041 Saarbr\u00fccken, 2 Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, University of T\u00fcbingen, 72607 T\u00fcbingen and 3 Chair for Software-Engineering and Bioinformatics, Institute for Informatics, Johannes-Gutenberg-University Mainz, 55128 Mainz, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Luis","family":"de la Garza","sequence":"additional","affiliation":[{"name":"1 Center for Bioinformatics, Saarland University, 66041 Saarbr\u00fccken, 2 Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, University of T\u00fcbingen, 72607 T\u00fcbingen and 3 Chair for Software-Engineering and Bioinformatics, Institute for Informatics, Johannes-Gutenberg-University Mainz, 55128 Mainz, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jens","family":"Kr\u00fcger","sequence":"additional","affiliation":[{"name":"1 Center for Bioinformatics, Saarland University, 66041 Saarbr\u00fccken, 2 Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, University of T\u00fcbingen, 72607 T\u00fcbingen and 3 Chair for Software-Engineering and Bioinformatics, Institute for Informatics, Johannes-Gutenberg-University Mainz, 55128 Mainz, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Stefan","family":"Nickels","sequence":"additional","affiliation":[{"name":"1 Center for Bioinformatics, Saarland University, 66041 Saarbr\u00fccken, 2 Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, University of T\u00fcbingen, 72607 T\u00fcbingen and 3 Chair for Software-Engineering and Bioinformatics, Institute for Informatics, Johannes-Gutenberg-University Mainz, 55128 Mainz, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Marc","family":"R\u00f6ttig","sequence":"additional","affiliation":[{"name":"1 Center for Bioinformatics, Saarland University, 66041 Saarbr\u00fccken, 2 Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, University of T\u00fcbingen, 72607 T\u00fcbingen and 3 Chair for Software-Engineering and Bioinformatics, Institute for Informatics, Johannes-Gutenberg-University Mainz, 55128 Mainz, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Charlotta","family":"Sch\u00e4rfe","sequence":"additional","affiliation":[{"name":"1 Center for Bioinformatics, Saarland University, 66041 Saarbr\u00fccken, 2 Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, University of T\u00fcbingen, 72607 T\u00fcbingen and 3 Chair for Software-Engineering and Bioinformatics, Institute for Informatics, Johannes-Gutenberg-University Mainz, 55128 Mainz, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Marcel","family":"Schumann","sequence":"additional","affiliation":[{"name":"1 Center for Bioinformatics, Saarland University, 66041 Saarbr\u00fccken, 2 Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, University of T\u00fcbingen, 72607 T\u00fcbingen and 3 Chair for Software-Engineering and Bioinformatics, Institute for Informatics, Johannes-Gutenberg-University Mainz, 55128 Mainz, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Philipp","family":"Thiel","sequence":"additional","affiliation":[{"name":"1 Center for Bioinformatics, Saarland University, 66041 Saarbr\u00fccken, 2 Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, University of T\u00fcbingen, 72607 T\u00fcbingen and 3 Chair for Software-Engineering and Bioinformatics, Institute for Informatics, Johannes-Gutenberg-University Mainz, 55128 Mainz, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hans-Peter","family":"Lenhof","sequence":"additional","affiliation":[{"name":"1 Center for Bioinformatics, Saarland University, 66041 Saarbr\u00fccken, 2 Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, University of T\u00fcbingen, 72607 T\u00fcbingen and 3 Chair for Software-Engineering and Bioinformatics, Institute for Informatics, Johannes-Gutenberg-University Mainz, 55128 Mainz, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Oliver","family":"Kohlbacher","sequence":"additional","affiliation":[{"name":"1 Center for Bioinformatics, Saarland University, 66041 Saarbr\u00fccken, 2 Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, University of T\u00fcbingen, 72607 T\u00fcbingen and 3 Chair for Software-Engineering and Bioinformatics, Institute for Informatics, Johannes-Gutenberg-University Mainz, 55128 Mainz, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Andreas","family":"Hildebrandt","sequence":"additional","affiliation":[{"name":"1 Center for Bioinformatics, Saarland University, 66041 Saarbr\u00fccken, 2 Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, University of T\u00fcbingen, 72607 T\u00fcbingen and 3 Chair for Software-Engineering and Bioinformatics, Institute for Informatics, Johannes-Gutenberg-University Mainz, 55128 Mainz, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"286","published-online":{"date-parts":[[2014,9,2]]},"reference":[{"key":"2023020116152033800_btu574-B1","article-title":"Predicting protein NMR chemical shifts in the presence of ligands and ions using force field-based features","author":"Dehof","year":"2011","journal-title":"Proceedings of the German Conference on Bioinformatics (GCB 2011)"},{"key":"2023020116152033800_btu574-B2","doi-asserted-by":"crossref","first-page":"619","DOI":"10.1093\/bioinformatics\/btq718","article-title":"Automated bond order assignment as an optimization problem","volume":"27","author":"Dehof","year":"2011","journal-title":"Bioinformatics"},{"key":"2023020116152033800_btu574-B3","doi-asserted-by":"crossref","first-page":"98","DOI":"10.1186\/1471-2105-14-98","article-title":"NightShift: NMR shift inference by general hybrid model training-a framework for NMR chemical shift prediction","volume":"14","author":"Dehof","year":"2013","journal-title":"BMC Bioinformatics"},{"key":"2023020116152033800_btu574-B4","doi-asserted-by":"crossref","first-page":"769","DOI":"10.1007\/s10723-012-9247-y","article-title":"A single sign-on infrastructure for science gateways on a use case for structural bioinformatics","volume":"10","author":"Gesing","year":"2012","journal-title":"J. Grid. Comput."},{"key":"2023020116152033800_btu574-B5","doi-asserted-by":"crossref","first-page":"R86","DOI":"10.1186\/gb-2010-11-8-r86","article-title":"Galaxy: a comprehensive approach for supporting accessible, reproducible, and transparent computational research in the life sciences","volume":"11","author":"Goecks","year":"2010","journal-title":"Genome Biol."},{"key":"2023020116152033800_btu574-B6","first-page":"142","article-title":"Workflow-enhanced conformational analysis of guanidine zinc complexes via a science gateway","volume":"175","author":"Herres-Pawlis","year":"2012","journal-title":"Stud. Health Technol. Inform."},{"key":"2023020116152033800_btu574-B7","doi-asserted-by":"crossref","first-page":"531","DOI":"10.1186\/1471-2105-11-531","article-title":"BALL-Biochemical Algorithms Library 1.3","volume":"11","author":"Hildebrandt","year":"2010","journal-title":"BMC Bioinformatics"},{"key":"2023020116152033800_btu574-B8","doi-asserted-by":"crossref","first-page":"765","DOI":"10.1002\/jcc.23513","article-title":"Efficient computation of root mean square deviations under rigid transformations","volume":"35","author":"Hildebrandt","year":"2013","journal-title":"J. Comput. Chem"},{"key":"2023020116152033800_btu574-B9","doi-asserted-by":"crossref","first-page":"02","DOI":"10.1186\/1758-2946-4-S1-O2","article-title":"CADDSuite\u2013a workflow-enabled suite of open-source tools for drug discovery","volume":"4","author":"Kohlbacher","year":"2012","journal-title":"J. Cheminform."},{"key":"2023020116152033800_btu574-B10","doi-asserted-by":"crossref","first-page":"791","DOI":"10.1007\/s10822-005-9027-x","article-title":"BALLView: an object-oriented molecular visualization and modeling framework","volume":"19","author":"Moll","year":"2005","journal-title":"J. Comput. Aided Mol. Des."},{"key":"2023020116152033800_btu574-B11","doi-asserted-by":"crossref","first-page":"365","DOI":"10.1093\/bioinformatics\/bti818","article-title":"BALLView: a tool for research and education in molecular modeling","volume":"22","author":"Moll","year":"2006","journal-title":"Bioinformatics"}],"container-title":["Bioinformatics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article-pdf\/31\/1\/121\/49010949\/bioinformatics_31_1_121.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article-pdf\/31\/1\/121\/49010949\/bioinformatics_31_1_121.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,2,2]],"date-time":"2023-02-02T00:24:55Z","timestamp":1675297495000},"score":1,"resource":{"primary":{"URL":"https:\/\/academic.oup.com\/bioinformatics\/article\/31\/1\/121\/2365385"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2014,9,2]]},"references-count":11,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2015,1,1]]}},"URL":"https:\/\/doi.org\/10.1093\/bioinformatics\/btu574","relation":{},"ISSN":["1367-4811","1367-4803"],"issn-type":[{"value":"1367-4811","type":"electronic"},{"value":"1367-4803","type":"print"}],"subject":[],"published-other":{"date-parts":[[2015,1,1]]},"published":{"date-parts":[[2014,9,2]]}}}