HiTSEE KNIME: a visualization tool for hit selection and analysis in high-throughput screening experiments for the KNIME platform.

Hendrik Strobelt, Enrico Bertini, Joachim Braun, Oliver Deussen, Ulrich Groth, Thomas U. Mayer, Dorit Merhof

    Research output: Contribution to journalArticle

    Abstract

    We present HiTSEE (High-Throughput Screening Exploration Environment), a visualization tool for the analysis of large chemical screens used to examine biochemical processes. The tool supports the investigation of structure-activity relationships (SAR analysis) and, through a flexible interaction mechanism, the navigation of large chemical spaces. Our approach is based on the projection of one or a few molecules of interest and the expansion around their neighborhood and allows for the exploration of large chemical libraries without the need to create an all encompassing overview of the whole library. We describe the requirements we collected during our collaboration with biologists and chemists, the design rationale behind the tool, and two case studies on different datasets. The described integration (HiTSEE KNIME) into the KNIME platform allows additional flexibility in adopting our approach to a wide range of different biochemical problems and enables other research groups to use HiTSEE.

    Original languageEnglish (US)
    JournalBMC Bioinformatics
    Volume13 Suppl 8
    StatePublished - 2012

    Fingerprint

    Screening Experiment
    High-throughput Screening
    Hits
    Screening
    Visualization
    Throughput
    Biochemical Phenomena
    Structure-activity Relationship
    Small Molecule Libraries
    Experiments
    Tool Support
    Structure-Activity Relationship
    Libraries
    Navigation
    Flexibility
    Molecules
    Projection
    Requirements
    Interaction
    Research

    ASJC Scopus subject areas

    • Biochemistry
    • Molecular Biology
    • Computer Science Applications
    • Applied Mathematics
    • Structural Biology

    Cite this

    Strobelt, H., Bertini, E., Braun, J., Deussen, O., Groth, U., Mayer, T. U., & Merhof, D. (2012). HiTSEE KNIME: a visualization tool for hit selection and analysis in high-throughput screening experiments for the KNIME platform. BMC Bioinformatics, 13 Suppl 8.

    HiTSEE KNIME : a visualization tool for hit selection and analysis in high-throughput screening experiments for the KNIME platform. / Strobelt, Hendrik; Bertini, Enrico; Braun, Joachim; Deussen, Oliver; Groth, Ulrich; Mayer, Thomas U.; Merhof, Dorit.

    In: BMC Bioinformatics, Vol. 13 Suppl 8, 2012.

    Research output: Contribution to journalArticle

    Strobelt, H, Bertini, E, Braun, J, Deussen, O, Groth, U, Mayer, TU & Merhof, D 2012, 'HiTSEE KNIME: a visualization tool for hit selection and analysis in high-throughput screening experiments for the KNIME platform.', BMC Bioinformatics, vol. 13 Suppl 8.
    Strobelt, Hendrik ; Bertini, Enrico ; Braun, Joachim ; Deussen, Oliver ; Groth, Ulrich ; Mayer, Thomas U. ; Merhof, Dorit. / HiTSEE KNIME : a visualization tool for hit selection and analysis in high-throughput screening experiments for the KNIME platform. In: BMC Bioinformatics. 2012 ; Vol. 13 Suppl 8.
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    AU - Groth, Ulrich

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