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.

This is a companion discussion topic for the original entry at https://kni.me/w/VptMRzFwFJ2RHmLo