W2_ADME_filter

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. In order to remove less drug-like molecules from the EGFR data set, the following steps are conducted:

1.Calculate 1D chemical properties (MW, HBD, HBA, LogP)
2.Filter dataset by Lipinski's rule of five
3.Visualize dataset properties with box plot

Author:
Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory Landrum, and Andrea Volkamer