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Open source drug discovery with Bioclipse
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmaceutical Biosciences.ORCID iD: 0000-0002-8083-2864
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmaceutical Biosciences.
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmaceutical Biosciences.
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2012 (English)In: Current Topics in Medicinal Chemistry, ISSN 1568-0266, E-ISSN 1873-4294, Vol. 12, no 18, 1980-1986 p.Article, review/survey (Refereed) Published
Abstract [en]

We present the open source components for drug discovery that has been developed and integrated into the graphical workbench Bioclipse. Building on a solid open source cheminformatics core, Bioclipse has advanced functionality for managing and visualizing chemical structures and related information. The features presented here include QSAR/QSPR modeling, various predictive solutions such as decision support for chemical liability assessment, site-of-metabolism prediction, virtual screening, and knowledge discovery and integration. We demonstrate the utility of the described tools with examples from computational pharmacology, toxicology, and ADME. Bioclipse is used in both academia and industry, and is a good example of open source leading to new solutions for drug discovery.

Place, publisher, year, edition, pages
2012. Vol. 12, no 18, 1980-1986 p.
National Category
Bioinformatics and Systems Biology
Research subject
Bioinformatics; Pharmaceutical Science
Identifiers
URN: urn:nbn:se:uu:diva-183846DOI: 10.2174/1568026611212180005ISI: 000313430900005PubMedID: 23110533OAI: oai:DiVA.org:uu-183846DiVA: diva2:564767
Available from: 2012-11-04 Created: 2012-11-04 Last updated: 2017-12-07Bibliographically approved

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Spjuth, OlaAlvarsson, JonathanGeorgiev, ValentinEklund, Martin

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