DDU-TA_DMPK-Metabolic-Hotspots-and-Reactions
This workflow is a exercise in drug metabolism and pharmacokinetics (DMPK). You can input the structure of a compound of choice, and the workflow will show you the metabolic hotspots (chemical groups that are likely to be metabolized) and the metabolic reactions that can occur. This is not a predictive tool of sorts, being more like a showcase of what our enzymatic metabolic apparatus can do with a xenobiotic.
This workflow is a exercise in drug metabolism and pharmacokinetics (DMPK). You can input the structure of a compound of choice, and the workflow will show you the metabolic hotspots (chemical groups that are likely to be metabolized) and the metabolic reactions that can occur. This is not a predictive tool of sorts, being more like a showcase of what our enzymatic metabolic apparatus can do with a xenobiotic.
Nodes
- Column Resorter4 ×
- Sorter3 ×
- Table Creator3 ×
- Variable to Table Row3 ×
- Column Appender2 ×
- Column Filter2 ×
- Group Loop Start2 ×
- Loop End2 ×
- Missing Value2 ×
- Nominal Row Filter Configuration2 ×
- RDKit Canon SMILES2 ×
- RDKit Molecule to SVG2 ×
- Table Row to Variable2 ×
- Column Renamer1 ×
- Duplicate Row Filter1 ×
- RDKit Molecule Highlighting1 ×
- RDKit One Component Reaction1 ×
- RDKit Substructure Filter1 ×
- Reference Row Filter1 ×
- Table View (JavaScript)1 ×
- Tile View (JavaScript)1 ×
- Value Selection Configuration1 ×
Extensions
- FeatureKNIME Base nodes
- FeatureKNIME JavaScript Views
- FeatureKNIME JavaScript Views (Labs)
- FeatureKNIME Quick Forms
- FeatureRDKit Nodes Feature
Links
- No links available