HPC cloud technologies for virtual screening in drug discovery

Abstract

Increasing development in computer technologies, storage capabilities, networking, and multithreading as well as accelerated progression of computational chemistry methods in past decades have allowed performing advanced virtual screening (VS) methods to assist drug discovery. By employing virtualized computer resources and suitable middleware it is possible to support growing computer demands of VS with flexible cloud services adapted for High Performance Computing (HPC). This paper resumes the possibilities of cloud services for VS applications in drug discovery and shows possible track to move VS computing software to cloud environment.