TeachOpenCADD_Workflow3_Unwanted_substructures

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.