A Grid-Enabled Virtual Screening Gateway

In computer-aided drug design, software tools are used to narrow down possible drug candidates, therefore reducing the amount of expensive in vitro research by a process called virtual screening. However, searching for drug candidates among a huge number of alternatives requires extensive computation. In this paper, we describe a science gateway for virtual screening that has been tailored to the specific needs of our local users. By reusing the generic architecture and code of a previously developed science gateway for another scientific discipline, it took us only two months from early requirements analysis to obtain a running gateway. The early empirical results show (1) considerable speed-ups, thanks to usage of grid infrastructure, and, (2) user satisfaction, thanks to the user-centred design of the web interface and automated data management.