In silico target fishing: Predicting biological targets from chemical structure

In silico target fishing is an emerging technology that enables the prediction of biological targets of compounds on the basis of chemical structure by using information from increasingly available biologically annotated chemical databases. We provide a comparative review of recent studies in which data mining, similarity, or docking of chemical structures is used to elucidate target class or mechanism of action. These approaches reverse the paradigm of finding compounds for targets to finding targets for compounds.

Section editors:Tudor Oprea – University of New Mexico School of Medicine, Albuquerque, USAAlex Tropsha – University of North Carolina, Chapel Hill, USA