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TeachOpenCADD_reconfigured_with_KNIME_4.5

ChEMBL queryPDB queryMolecular filteringUnwanted substructuresLipinski's rule of five
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Jan 10, 2019 1:33 PM
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What is this? This is TeachOpenCADD KNIME (v1.0.3) reconfigured with KNIME 4.5. - Replaced deprecated nodes. - Adopted Workflow Reader and Workflow Executor nodes - W8 has not been changed. The TeachOpenCADD KNIME (v1.0.3) 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. Author: Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory Landrum, and Andrea Volkamer

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  • Zenodo DOI
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Used extensions & nodes

Created with KNIME Analytics Platform version 4.5.1
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    KNIME Base Chemistry Types & NodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
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    KNIME Base nodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.1

    knime
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    KNIME ExpressionsTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.1

    knime
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    KNIME Integrated DeploymentTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
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    KNIME JavaScript ViewsTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.1

    knime
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    KNIME JavaScript Views (Labs)Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
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    KNIME JavasnippetTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
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    KNIME JSON-ProcessingTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
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    KNIME Quick FormsTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
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    KNIME REST Client ExtensionTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.1

    knime
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    RDKit Nodes FeatureTrusted extension

    NIBR

    Version 4.5.0

    manuelschwarze
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    Vernalis KNIME NodesTrusted extension

    Vernalis Research Ltd, Cambridge, UK

    Version 1.30.3

    vernalis

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