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Abstract: 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... (Update)
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BibTeX entry: (Update)
R. Buyya, K. Branson, J. Giddy, and D. Abramson, The Virtual Laboratory: A Toolset to Enable Distributed Molecular Modelling for Drug Design on the World-Wide Grid, The Journal of Concurrency and Computation: Practice and Experience (CCPE) , Wiley Press, 2002. 25 http://citeseer.ist.psu.edu/article/buyya03virtual.html More
@misc{ buyya02virtual,
author = "R. Buyya and K. Branson and J. Giddy and D. Abramson",
title = "The Virtual Laboratory: A Toolset to Enable Distributed Molecular Modelling
for Drug Design on the World-Wide Grid",
text = "R. Buyya, K. Branson, J. Giddy, and D. Abramson, The Virtual Laboratory:
A Toolset to Enable Distributed Molecular Modelling for Drug Design on the
World-Wide Grid, The Journal of Concurrency and Computation: Practice and
Experience (CCPE) , Wiley Press, 2002. 25",
year = "2002",
url = "citeseer.ist.psu.edu/article/buyya03virtual.html" }
Citations (may not include all citations):663 The Grid: Blueprint for a New Computing Infrastructure (context) - Foster, Kesselman - 1999
659 Globus: A metacomputing infrastructure toolkit - Foster, Kesselman - 1997
63 NimrodG architecture resource management and scheduling syst.. - Giddy, architecture et al. - 2000
55 Economy driven resource management architecture for computat.. - Buyya, Abramson et al. - 2000
40 An evaluation of economy-based resource trading and scheduli.. - Buyya, Giddy et al. - 2000
37 High Performance Cluster Computing: Architectures and System.. (context) - ed - 1999
31 A new major SETI project based on Project Serendip data and .. (context) - Sullivan, Werthimer et al. - 1997
28 Economic models for resource management and scheduling in Gr.. - Buyya, Abramson et al. - 2002
28 A geometric approach to macromolecule-ligand interactions (context) - Kuntz, Blaney et al. - 1982
19 Economic-based distributed resource management and schedulin.. (context) - Buyya - 2002
17 Molecular docking using shape descriptors (context) - Shoichet, Bodian et al. - 1992
9 Nimrod: A tool for performing parameterized simulations usin.. (context) - Abramson, Sosic et al. - 1995
9 Orientational sampling and rigid-body minimization in molecu.. (context) - Meng, Gschwend et al. - 1993
7 Distributed automated docking of flexible ligands to protein.. (context) - Morris, Goodsell et al. - 1996
6 Mini-Grids: Effective test-beds for Grid application (context) - Brooke, Foster et al. - 2000
4 Computing in drug discovery: The design phase (context) - Lunney - 2001
4 SYBYL Mol2 File Format (context) - Inc - 2001
2 SYBYL Toolkit for Molecular Design and Analysis (context) - Inc - 2001
1 University of California at San Francisco (context) - ed, Version et al. - 1998
1 High performance parametric modelling with NimrodG Killer ap.. (context) - Kotler, parametric et al. - 2000
http://www.fightAIDSatHome.org/
http://www.csse.monash.edu.au/#rajkumar/ecogrid/wwg/
http://www.turbolinux.com/downloads/enf/man/enfuzion.htm
http://www.cordis.lu/esprit/src/results/res
http://www.buyya.com/vlab/
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