Description:Biomedicine / Drug discovery
Abstract:To make the large-scale molecular docking running on Grid environment, ASGC developed the GVSS (GAP-enabled virtual screening service) application package that incorporates the EGEE gLite middleware DIANE2 and AMGA. All computing jobs are managed by GAP/DIANE to distribute the Grid computing workers to the Grid. The computing results are managed by AMGA metadata catalogue to store on the storage elements. GVSS also uses Autodock as the docking engine. The GVSS was created by integrating several frameworks designed for Grid applications.<BR/>A JAVA-based graphical user interface and the GAP allow end-users to specify target and compound library, set up docking parameters, monitor docking jobs and computing resources, visualize and refine docking results, and finally download the final results.