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TeachOpenCADD_Workflow3_Unwanted_substructures

Unwanted substructuresPAINS
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VersionConversion to 5.2Latest, created on 
Jun 19, 2024 12:29 PM
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TeachOpenCADD Workflow 3: Molecular filtering: Unwanted Substructures 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.
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Created with KNIME Analytics Platform version 5.2.3
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