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TeachOpenCADD - a teaching platform for computer-aided drug design using KNIME

ChEMBL query PDB query Molecular filtering Unwanted substructures Lipinski's rule of five
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The TeachOpenCADD KNIME (v1.0.4) pipeline consists of eight inter-connected workflows (W1-8) , each containing one topic in computer-aided drug design. The pipeline is illustrated using the epidermal growth factor receptor (EGFR), but can easily be applied to other targets of interest. Topics include how to fetch, filter and analyze compound data associated with a query targe.

Used extensions & nodes

Created with KNIME Analytics Platform version 4.5.0 Note: Not all extensions may be displayed.
  • KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

  • KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.4.2

  • KNIME Ensemble Learning Wrappers Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

  • KNIME Expressions Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.1

  • KNIME JavaScript Views Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.4.2, 4.5.0

  • KNIME JavaScript Views (Labs) Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.4.0, 4.5.0

  • KNIME Javasnippet Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

  • KNIME JSON-Processing Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

  • KNIME Math Expression (JEP) Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

  • KNIME Quick Forms Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

  • KNIME REST Client Extension Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

  • RDKit Nodes Feature Trusted extension

    NIBR

    Version 4.5.0

  • Vernalis KNIME Nodes Trusted extension

    Vernalis Research Ltd, Cambridge, UK

    Version 1.31.0

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