TeachOpenCADD_​Workflow3_​Unwanted_​substructures

0 ×

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.

Nodes

• RDKit Molecule Catalog Filter3 ×
• CSV Reader2 ×
• CSV Writer2 ×
• Column Filter2 ×
• Molecule Type Cast2 ×
• Show all 10 nodes

Extensions

• FeatureKNIME Base Chemistry Types & Nodes
• FeatureKNIME Base nodes
• FeatureKNIME JavaScript Views
• FeatureRDKit Nodes Feature
• FeatureSchrödinger Extensions for KNIME

Links

• No links available