Cheminformatics Data Mining and Modeling for Drug Repurposing

Abstract

Market-availability and protection rights of the chemical structures of approved drugs are essential for drug repurposing (DRP). We examine the DRP chemical and disease space for three distinct drug categories: off-patent (OFP; on-market drugs with expired patent and/or exclusivity), on-patent (ONP; on-market drugs with ongoing patent and/or exclusivity) and off-market (OFM; discontinued drugs), as defined by FDA-approved drugs. To streamline DRP strategies and to better understand the chemical space available for DRP, we illustrate repurposing opportunities using drug-molecule similarity in a manner that validates drug classes (i.e., drugs with similar structures addressing similar diseases) and offers unexpected groups of drugs (i.e., drugs with similar structures but different medical uses).