Structure-based three-dimensional pharmacophores as an alternative to traditional methodologies

Abstract

Structure-based three-dimensional pharmacophores as an alternative to traditional methodologies Anand Gaurav,1 Vertika Gautam21Faculty of Pharmaceutical Sciences, UCSI University, 2Department of Chemistry, Faculty of Science, University of Malaya, Kuala Lumpur, MalaysiaAbstract: Structure-based pharmacophore approaches have become widely used in drug discovery and design. This can be attributed to the development of new tools and methods over the past decade. Various tools based on different premises have been developed, including active site information in traditional pharmacophores. These tools have been widely used in virtual screening, de novo design, and lead optimization and been proven to be highly successful. Studies based on simultaneous use of structure-based pharmacophores, ligand-based pharmacophores, and docking have also come into the picture recently. Here, the development of structure-based pharmacophores as an alternative to traditional drug discovery approaches is discussed, with emphasis on the advances and latest developments in tools and success stories involving their application.Keywords: structure-based pharmacophore, LigandScout, pocket, DS Catalyst SBP, Shape4, docking, virtual screening