Drug Repositioning

Our similarity-based fusion methods support virtual screening (ranking) of compounds and drugs. It provides a fully automated adaptive fusion from the following aspects: (1) the automated representation of information resources, (2) the automated weighting and statistically optimal combination of information sources, and (3) the automated weighting of parts of the query. It can scale-up to millions of entities, especially using our implementation on general-purpose graphics processing units, which offers inexpensive and tremendous computational capacity.

The "repositome" of all the FDA approved drugs (row) for all the ATC level 4 classes (columns).

The integrative use of these pipelines was designed to give wall-to-wall support for personalized drug rescue and repositioning. Additionally, it can also support de novo drug discovery supporting scaffold hopping and it can be used in de-orphanization.