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.
Workflow
TeachOpenCADD Workflow 2: Molecular filtering: ADME and lead-likeness criteria
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.