Virtual Laboratory: Enabling On-Demand Drug Design with the World Wide Grid
<|reference_start|>Virtual Laboratory: Enabling On-Demand Drug Design with the World Wide Grid: 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.<|reference_end|>
@article{buyya2001virtual,
    title={Virtual Laboratory: Enabling On-Demand Drug Design with the World Wide
  Grid},
    author={Rajkumar Buyya, Kim Branson, Jon Giddy, and David Abramson},
    journal={arXiv preprint arXiv:cs/0111047},
    year={2001},
    archivePrefix={arXiv},
    eprint={cs/0111047},
    primaryClass={cs.DC}
}