Virtual Laboratory: Enabling On-Demand Drug Design with the World Wide Grid

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dc.creatorBuyya, Rajkumar
dc.creatorBranson, Kim
dc.creatorGiddy, Jon
dc.creatorAbramson, David
dc.date2001-11-17
dc.date.accessioned2026-07-07T03:17:58Z
dc.date.available2026-07-07T03:17:58Z
dc.descriptionComputational 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.
dc.identifierhttps://arxiv.org/abs/cs/0111047
dc.identifierhttp://arxiv.org/abs/cs/0111047
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/30925
dc.subjectDistributed, Parallel, and Cluster Computing
dc.subjectJ.3
dc.titleVirtual Laboratory: Enabling On-Demand Drug Design with the World Wide Grid
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