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  • TeachOpenCADD_Workflow3_Unwanted_substructures
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TeachOpenCADD Workflow 3: Molecular filtering: Unwanted Substructures

Unwanted substructures PAINS
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Compounds can contain unwanted substructures that may cause mutagenic, reactive, or other unfavorable pharmacokinetic effects or that may lead to non-specific interactions with assays (PAINS). Knowledge on unwanted substructures in a dataset can be integrated in cheminformatics pipelines to either perform an additional filtering step before screening or - more often - to set alert flags to compounds being potentially problematic (for manual inspection by medicinal chemists). This workflow shows how to filter for such unwanted substructures.

Used extensions & nodes

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

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
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    KNIME JavaScript Views Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
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    RDKit Nodes Feature Trusted extension

    NIBR

    Version 4.5.0

    manuelschwarze
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