GREE-VS: A Grid-based Remote Execution Environment System for Virtual Screening

摘要

There are many ongoing research projects in the fusion technology field, including biological technology, environment technology, and information technology. Several studies have been conducted on optimized short jobs for virtual screening. It would be highly beneficial to investigate high-throughput computing for short jobs in virtual screening. If this technique proved functional on cluster or grid computing, it would have the potential to reduce cost, time, and work force. In this paper, we propose that the Remote Execution Environment System will optimize grid-based short jobs and identify the availability of new drug candidates that will save time and money in the pharmaceutical and biosciences sectors. This paper discusses high-throughput computing in multi-level scheduling for virtual screening and presents research on how to integrate Falkon into a grid-based remote execution environment for virtual screening. Taking information about parameters for virtual screening, we analyze experiments and submit tasks. The resulting files will be provided on the portal system in support of the results. We completed the design of the system support for the grid environments on the first release. The development of the non-grid and grid support versions is under way.