title: The emerging role of cloud computing in molecular modelling.
abstract: There is a growing recognition of the importance of cloud computing for large-scale and data-intensive applications. The distinguishing features of cloud computing and their relationship to other distributed computing paradigms are described, as are the strengths and weaknesses of the approach. We review the use made to date of cloud computing for molecular modelling projects and the availability of front ends for molecular modelling applications. Although the use of cloud computing technologies for molecular modelling is still in its infancy, we demonstrate its potential by presenting several case studies. Rapid growth can be expected as more applications become available and costs continue to fall; cloud computing can make a major contribution not just in terms of the availability of on-demand computing power, but could also spur innovation in the development of novel approaches that utilize that capacity in more effective ways.
authors.affiliation: InhibOx Ltd., Oxford Centre for Innovation, New Road, Oxford OX1 1BY, UK.
authors.forename: Jean-Paul
authors.initials: JP
authors.lastname: Ebejer
authors.forename: Simone
authors.initials: S
authors.lastname: Fulle
authors.forename: Garrett M
authors.initials: GM
authors.lastname: Morris
authors.forename: Paul W
authors.initials: PW
authors.lastname: Finn
mesh_terms: D003198:Computer Simulation; D057225:Data Mining / Q000379:methods*; D008958:Models, Molecular
keywords: Cheminformatics; Cloud computing; Computer aided-drug design; Docking; Molecular modelling; Virtual screening