Molecular docking is a computer simulation that predicts the binding affinity between two molecules, a ligand and a receptor. Large-scale docking simulations, using one receptor and many ligands, are known as structure-based virtual screening. Often used in drug discovery, virtual screening can be very computationally demanding. This is why user-friendly domain-specific web or desktop applications that enable running simulations on powerful computing infrastructures have been created. Cloud computing provides on-demand availability, pay-per-use pricing, and great scalability which can improve the performance and efficiency of scientific applications. This paper investigates how domain-specific desktop applications can be extended to run scientific simulations on various clouds. A generic approach based on scientific workflows is proposed, and a proof of concept is implemented using the Raccoon2 desktop application for virtual screening, WS-PGRADE workflows, and gUSE services with the CloudBroker platform. The presented analysis illustrates that this approach of extending a domain-specific desktop application can run workflows on different types of clouds, and indeed makes use of the on-demand scalability provided by cloud computing. It also facilitates the execution of virtual screening simulations by life scientists without requiring them to abandon their favourite desktop environment and providing them resources without major capital investment.
展开▼
