3D pharmacophores as tools for activity profiling

The parallel use of multiple pharmacophore models representing different pharmacological targets emerges as an in silico tool for compound activity profiling. This technology allows for the prediction of desired bioactivities together with potential adverse effects of a drug candidate. In the field of ethnopharmacology, activity profiling can guide the rationalization of traditional drug uses and the discovery of their active principle. This article highlights the concept, recent applications and caveats of pharmacophore-based activity profiling.