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WCAIR_isosteric_replacements

cgraebin001 profile image
Version0.1Latest, created on 
Feb 6, 2025 12:28 PM
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This workflow was created as a part of an exercise. It suggests (and enumerates) isosteric replacements based on the input of a known chemical structure. In the end, the workflow returns the suggestions as a table and gives to the user the option to search public access databases (ChEMBL and PubChem) and check if the molecules were already made.

The workflow has a step-by-step PDF workbook bundled with it to help you run the exercise in a step-wise manner.

This workflow is also available as a Jupyter Notebook on Github (see "External Resources" below).

External resources

  • Isosteric replacements (Jupyter Notebook)
  • WCAIR online training resources
  • Bioisosterism: a rational approach in Drug Design
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Used extensions & nodes

Created with KNIME Analytics Platform version 5.4.0
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    KNIME Base Chemistry Types & NodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Versions 5.3.0, 5.4.0

    knime
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    KNIME Base nodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Versions 5.3.2, 5.3.3, 5.4.0

    knime
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    KNIME Column Expressions (Labs)Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 5.3.0, 5.4.0

    knime
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    KNIME JavaScript ViewsTrusted extension

    KNIME AG, Zurich, Switzerland

    Versions 5.3.0, 5.4.0

    knime
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    KNIME JavasnippetTrusted extension

    KNIME AG, Zurich, Switzerland

    Versions 5.3.3, 5.4.0

    knime
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    KNIME JSON-ProcessingTrusted extension

    KNIME AG, Zurich, Switzerland

    Versions 5.3.0, 5.4.0

    knime
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    KNIME Quick FormsTrusted extension

    KNIME AG, Zurich, Switzerland

    Versions 5.3.3, 5.4.0

    knime
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    KNIME REST Client ExtensionTrusted extension

    KNIME AG, Zurich, Switzerland

    Versions 5.3.3, 5.4.0

    knime
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    RDKit Nodes FeatureTrusted extension

    Novartis

    Version 5.2.0

    manuelschwarze

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