TeachOpenCADD_Workflow2_ADME_filter
TeachOpenCADD Workflow 2: Molecular filtering: ADME and lead-likeness criteria
Not all compounds are suitable starting points for drug development due to undesirable pharmacokinetic properties, which for instance negatively affect a drug's absorption, distribution, metabolism, and excretion (ADME). Therefore, such compounds are usually not included in data sets for virtual screening.
This workflow shows how to remove less drug-like molecules from a data set using Lipinski's rule of five.
Nodes
- Math Formula6 ×
- Box Plot (JavaScript)1 ×
- CSV Reader1 ×
- CSV Writer1 ×
- Column Aggregator1 ×
- Show all 13 nodes
Extensions
- FeatureKNIME Base Chemistry Types & Nodes
- FeatureKNIME Base nodes
- FeatureKNIME JavaScript Views
- FeatureKNIME Math Expression (JEP)
- FeatureRDKit Nodes Feature
- Show all 6 modules
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