Associating Drugs, Targets and Clinical Outcomes into an Integrated Network Affords a New Platform for Computer-Aided Drug Repurposing

Tudor Oprea, Sonny Kim Nielsen, Oleg Ursu, Jeremy J. Yang, Olivier Taboureau, Stephen L. Mathias, Irene Kouskoumvekaki, Larry A. Sklar, Cristian G. Bologa

    Research output: Contribution to journalConference articleResearchpeer-review

    Abstract

    Finding new uses for old drugs is a strategy embraced by the pharmaceutical industry, with increasing participation from the academic sector. Drug repurposing efforts focus on identifying novel modes of action, but not in a systematic manner. With intensive data mining and curation, we aim to apply bio- and cheminformatics tools using the DRUGS database, containing 3837 unique small molecules annotated on 1750 proteins. These are likely to serve as drug targets and antitargets (i.e., associated with side effects, SE). The academic community, the pharmaceutical sector and clinicians alike could benefit from an integrated, semantic-web compliant computer-aided drug repurposing (CADR) effort, one that would enable deep data mining of associations between approved drugs (D), targets (T), clinical outcomes (CO) and SE. We report preliminary results from text mining and multivariate statistics, based on 7684 approved drug labels, ADL (Dailymed) via text mining. From the ADL corresponding to 988 unique drugs, the "adverse reactions" section was mapped onto 174 SE, then clustered via principal component analysis into a 5 x 5 self-organizing map that was integrated into a Cytoscape network of SE-D-T-CO. This type of data can be used to streamline drug repurposing and may result in novel insights that can lead to the identification of novel drug actions.
    Original languageEnglish
    JournalMolecular Informatics
    Volume30
    Issue number2-3
    Pages (from-to)100-111
    ISSN1868-1743
    DOIs
    Publication statusPublished - 2011
    Event18th European Symposium on Quantitative Structure-Activity Relationships - Rhodes, Greece
    Duration: 19 Sep 201024 Sep 2010
    Conference number: 18

    Conference

    Conference18th European Symposium on Quantitative Structure-Activity Relationships
    Number18
    Country/TerritoryGreece
    CityRhodes
    Period19/09/201024/09/2010

    Keywords

    • Text mining
    • Principal component analysis
    • Drug discovery
    • Drug side effects
    • Drug targets

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