Abstract

Pythia, The Way to Polypharmacology

Jascha Blobel, Product Manager, Intelligent Pharma

It becomes more certain that many drugs do not achieve their pharmacological function by only acting through a single target but by alternating different ones. To understand the relationship between targets and pharmacology, we have developed a computational technology called Pythia, which allows one to explore this field. Pythia uses ligand based approaches and experimental data to predict real and off-targets for a molecule. Then, the target profile of the molecule is compared to disease profiles in order to predict pharmacological applications for the molecule. A validation of the applied methods and a case study of an already known drug will be presented. The usage of Pythia in a real drug discovery scenario will be shown, where the principal target of a drug was disclosed. Finally, other special features and applications will be discussed, as for example its usage in natural medicine. Applying Pythia from early on in drug discovery projects gives the scientist a new perspective on optimizing their molecules.