The newest version of PYTHIA, our in silico platform for polypharmacology and mode-of-action studies, is now available for licensing!In a matter of seconds PYTHIA combines molecular similarity calculation based fingerprints with experimental activity data to identify biological and off-targets of an active compound. Default activity data come from the ChEMBL database but in principle any activity source, either public or proprietary, can be introduced.PYTHIA is specifically designed to be used by medicinal chemists and researchers without any in silico background: it integrates the ChemAxon’s Marvin JS sketcher to easily draw any compound and few parameters must be set up to run a polypharmacology prediction. For any query molecule predicted targets are calculated and ranked by MoA Score which a function of similarity and activity. The predicted targets are then compared to those of approved drugs in order to suggest possible therapeutic indications of the query molecules.PYTHIA 3.0 includes many new features: improved user friendly interface, database updates, advanced database profile settings (organism/target filters), state-of-the-art molecular fingerprints, advanced filters, improved batch mode and much more. Contact us for a free trial!Roadmap PYTHIANext PYTHIA Release will include advanced features as automatic highlight of targets associated with specific toxicology-related problems, target prediction based on advanced machine learning models, improved therapeutic indication suggestion and much more.
18/04/2017 | Tags:
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