Computer-Aided Drug Repurposing

The emergent sector of academic drug discovery encompasses basic sciences, translational medicine and drug repurposing (or repositioning). Finding new uses for old drugs is a viable strategy, already embraced by the pharmaceutical industry. The Clinical and Translational Science Awards (CTSA) network has a dedicated portal for this process. Current drug repurposing efforts focus on identifying novel modes of action, but not in a systematic manner. With intensive data mining, processing and curation, we apply bio- and chem- informatics tools to assemble DRUGS, a database of over 3,800 unique small molecules and 1,700 unique proteins that are likely to function as drug targets and antitargets (i.e., associated with adverse drug reactions, ADRs). We use text mining algorithms to process over 7,600 approved drug labels (ADLs). We matched 1,000 unique small molecule drug ADLs to 174 ADRs, with some interesting conclusions. The academic community, clinicians and the CTSA network are likely to benefit from an integrated, semantic-web compliant computer-aided drug repurposing (CADR) effort, one that would allow for the systematic data mining of information related to approved drugs (D), targets (T), clinical outcomes (COs) and associated ADRs. We will discuss D-T (Raltegravir; Cyclobenzaprine) and and D-CO/ADR repurposing (H1 antagonists) examples.