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.
Workflow
TeachOpenCADD Workflow 3: Molecular filtering: Unwanted Substructures
Used extensions & nodes
Created with KNIME Analytics Platform version 4.5.0
Note: Not all extensions may be displayed.
- Go to item
- Go to item
- Go to item
- Go to item
- Go to item
- Go to item
Loading deployments
Loading ad hoc jobs
Legal
By using or downloading the workflow, you agree to our terms and conditions.