The Virtual Laboratory: A toolset to enable distributed molecular modelling for drug design on the world-wide grid

Abstract

Computational Grids are emerging as a new paradigm for sharing and aggregation of geographically distributed resources for solving large-scale compute and data intensive problems in science, engineering and commerce. However, application development, resource management and scheduling in these environments is a complex undertaking. In this paper, we illustrate the development of a Virtual Laboratory environment by leveraging existing Grid technologies to enable molecular modelling for drug design on geographically distributed resources. It involves screening millions of compounds in the chemical database (CDB) against a protein target to identify those with potential use for drug design. We ..