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WCAIR_isosteric_replacement_suggestions_table_builder

ChemistryIsosterismBioisosterismDrug DiscoveryMedicinal Chemistry
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cgraebin001 profile image
Version0.2Latest, created on 
Jan 27, 2025 9:33 AM
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This workflow was created to curate and format lists of isosteric replacements. It creates two databases: a normal and an expanded version of it, containing pairs of isosteric replacements that can be applied to a scaffold molecule (this will be applied a separate workflow).

The workflow exports the table in two formats: KNIME's internal .table format, and as a tab-separated CSV.

You can see this workflow's result CSV table in action as a Jupyter Notebook: https://github.com/cedricgr/isosteric-replacements

External resources

  • Isosteric Replacements exercise (Jupyter Notebbok)
  • Bioisosterism:  A Rational Approach in Drug Design
  • Bioisostere (Wikipedia)
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Used extensions & nodes

Created with KNIME Analytics Platform version 5.4.0
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    KNIME Base nodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Versions 5.3.3, 5.4.0

    knime
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    KNIME Column Expressions (legacy)Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 5.4.0

    knime
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    KNIME JavasnippetTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 5.4.0

    knime
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    RDKit Nodes FeatureTrusted extension

    Novartis

    Version 5.2.0

    manuelschwarze

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By using or downloading the workflow, you agree to our terms and conditions.

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