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.
To use this workflow in KNIME, download it from the below URL and open it in KNIME:
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