Drug Design by Pharmacophore and Virtual Screening Approach

Computer-aided drug discovery techniques reduce the time and the costs needed to develop novel drugs. Their relevance becomes more and more evident with the needs due to health emergencies as well as to the diffusion of personalized medicine. Pharmacophore approaches represent one of the most interesting tools developed, by defining the molecular functional features needed for the binding of a molecule to a given receptor, and then directing the virtual screening of large collections of compounds for the selection of optimal candidates. Computational tools to create the pharmacophore model and to perform virtual screening are available and generated successful studies. This article describes the procedure of pharmacophore modelling followed by virtual screening, the most used software, possible limitations of the approach, and some applications reported in the literature.

Automated summary

Computer-aided drug discovery techniques have reduced the time and costs involved in developing new drugs. Pharmacophore approaches, which define the molecular features required for the binding of a molecule to a specific receptor, have proven to be one of the most interesting tools in this field. The use of computational tools for pharmacophore modeling and virtual screening has resulted in successful studies and applications.