  Computational Grids are emerging as a popular paradigm for solving
large-scale compute and data intensive problems in science, engineering, and
commerce. However, application composition, resource management and scheduling
in these environments is a complex undertaking. In this paper, we illustrate
the creation of a virtual laboratory environment by leveraging existing Grid
technologies to enable molecular modeling for drug design on distributed
resources. It involves screening millions of molecules of chemical compounds
against a protein target, chemical database (CDB) to identify those with
potential use for drug design. We have grid-enabled the molecular docking
process by composing it as a parameter sweep application using the Nimrod-G
tools. We then developed new tools for remote access to molecules in CDB small
molecule database. The Nimrod-G resource broker along with molecule CDB data
broker is used for scheduling and on-demand processing of jobs on distributed
grid resources. The results demonstrate the ease of use and suitability of the
Nimrod-G and virtual laboratory tools.
