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 have
used the Nimrod-G parameter specification language to transform the existing
molecular docking application into a parameter sweep application for executing
on distributed systems. We have developed new tools for enabling access to
ligand records/molecules in the CDB from remote resources. The Nimrod-G resource
broker along with molecule CDB data broker is used for scheduling and on-demand
processing of docking jobs on the World-Wide Grid (WWG) resources. The results
demonstrate the ease of use and power of the Nimrod-G and virtual laboratory
tools for grid computing.