H2N2V1, Main, Exploration, bibRecord, 001356

Virtual Screening on Large Scale Grids

Identifieur interne : 001356 ( Main/Exploration ); précédent : 001355; suivant : 001357

Virtual Screening on Large Scale Grids

Auteurs : N. Jacq [France] ; Vincent Breton [France] ; H.-Y. Chen ; L. Y. Ho ; M. Hofmann ; V. Kasam [France] ; H.-C. Lee ; Yannick Legre [France] ; S. C. Lin ; A. Maa ; E. Medernach [France] ; I. Merelli ; L. Milanesi ; G. Rastelli ; M. Reichstadt [France] ; J. Salzemann [France] ; H. Schwichtenberg ; M. Zimmermann

Source :

Parallel Computing [ 0167-8191 ] ; 2007.

RBID : Hal:in2p3-00134222

Abstract

Large scale grids for in silico drug discovery open opportunities of particular interest to neglected and emerging diseases. In 2005 and 2006, we have been able to deploy large scale virtual docking within the framework of the WISDOM initiative against malaria and avian influenza requiring about 100 years of CPU on the EGEE, Auvergrid and TWGrid infrastructures. These achievements demonstrated the relevance of large scale grids for the virtual screening by molecular docking. This also allowed evaluating the performances of the grid infrastructures and to identify specific issues raised by large scale deployment.

Url:

http://hal.in2p3.fr/in2p3-00134222

DOI: 10.1016/j.parco.2007.02.010

Affiliations:

France

Links toward previous steps (curation, corpus...)

to stream Hal, to step Corpus: 000318
to stream Hal, to step Curation: 000318
to stream Hal, to step Checkpoint: 000320
to stream Main, to step Merge: 001369
to stream Main, to step Curation: 001356

Le document en format XML

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<author><name sortKey="C Lin, S" sort="C Lin, S" uniqKey="C Lin S" first="S." last="C. Lin">S. C. Lin</name>
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<author><name sortKey="Merelli, I" sort="Merelli, I" uniqKey="Merelli I" first="I." last="Merelli">I. Merelli</name>
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<author><name sortKey="Milanesi, L" sort="Milanesi, L" uniqKey="Milanesi L" first="L." last="Milanesi">L. Milanesi</name>
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<author><name sortKey="Rastelli, G" sort="Rastelli, G" uniqKey="Rastelli G" first="G." last="Rastelli">G. Rastelli</name>
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<author><name sortKey="Reichstadt, M" sort="Reichstadt, M" uniqKey="Reichstadt M" first="M." last="Reichstadt">M. Reichstadt</name>
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<country>France</country>
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</author>
<author><name sortKey="Salzemann, J" sort="Salzemann, J" uniqKey="Salzemann J" first="J." last="Salzemann">J. Salzemann</name>
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          <orgName type="acronym">LPC</orgName>
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<country>France</country>
</affiliation>
</author>
<author><name sortKey="Schwichtenberg, H" sort="Schwichtenberg, H" uniqKey="Schwichtenberg H" first="H." last="Schwichtenberg">H. Schwichtenberg</name>
</author>
<author><name sortKey="Zimmermann, M" sort="Zimmermann, M" uniqKey="Zimmermann M" first="M." last="Zimmermann">M. Zimmermann</name>
</author>
</analytic>
<idno type="DOI">10.1016/j.parco.2007.02.010</idno>
<series><title level="j">Parallel Computing</title>
<idno type="ISSN">0167-8191</idno>
<imprint><date type="datePub">2007</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
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<profileDesc><textClass><keywords scheme="mix" xml:lang="it"><term>avian influenza</term>
<term>large scale grids</term>
<term>malaria</term>
<term>virtual screening</term>
</keywords>
</textClass>
</profileDesc>
</teiHeader>
<front><div type="abstract" xml:lang="en">              <p>Large scale grids for in silico drug discovery open opportunities of particular interest to neglected and emerging diseases. In 2005 and 2006, we have been able to deploy large scale virtual docking within the framework of the WISDOM initiative against malaria and avian influenza requiring about 100 years of CPU on the EGEE, Auvergrid and TWGrid infrastructures. These achievements demonstrated the relevance of large scale grids for the virtual screening by molecular docking. This also allowed evaluating the performances of the grid infrastructures and to identify specific issues raised by large scale deployment.</p>
            </div>
</front>
</TEI>
<affiliations><list><country><li>France</li>
</country>
</list>
<tree><noCountry><name sortKey="C Lin, S" sort="C Lin, S" uniqKey="C Lin S" first="S." last="C. Lin">S. C. Lin</name>
<name sortKey="Chen, H Y" sort="Chen, H Y" uniqKey="Chen H" first="H.-Y." last="Chen">H.-Y. Chen</name>
<name sortKey="Ho, L Y" sort="Ho, L Y" uniqKey="Ho L" first="L. Y." last="Ho">L. Y. Ho</name>
<name sortKey="Hofmann, M" sort="Hofmann, M" uniqKey="Hofmann M" first="M." last="Hofmann">M. Hofmann</name>
<name sortKey="Lee, H C" sort="Lee, H C" uniqKey="Lee H" first="H.-C." last="Lee">H.-C. Lee</name>
<name sortKey="Maa, A" sort="Maa, A" uniqKey="Maa A" first="A." last="Maa">A. Maa</name>
<name sortKey="Merelli, I" sort="Merelli, I" uniqKey="Merelli I" first="I." last="Merelli">I. Merelli</name>
<name sortKey="Milanesi, L" sort="Milanesi, L" uniqKey="Milanesi L" first="L." last="Milanesi">L. Milanesi</name>
<name sortKey="Rastelli, G" sort="Rastelli, G" uniqKey="Rastelli G" first="G." last="Rastelli">G. Rastelli</name>
<name sortKey="Schwichtenberg, H" sort="Schwichtenberg, H" uniqKey="Schwichtenberg H" first="H." last="Schwichtenberg">H. Schwichtenberg</name>
<name sortKey="Zimmermann, M" sort="Zimmermann, M" uniqKey="Zimmermann M" first="M." last="Zimmermann">M. Zimmermann</name>
</noCountry>
<country name="France"><noRegion><name sortKey="Jacq, N" sort="Jacq, N" uniqKey="Jacq N" first="N." last="Jacq">N. Jacq</name>
</noRegion>
<name sortKey="Breton, Vincent" sort="Breton, Vincent" uniqKey="Breton V" first="Vincent" last="Breton">Vincent Breton</name>
<name sortKey="Kasam, V" sort="Kasam, V" uniqKey="Kasam V" first="V." last="Kasam">V. Kasam</name>
<name sortKey="Legre, Yannick" sort="Legre, Yannick" uniqKey="Legre Y" first="Yannick" last="Legre">Yannick Legre</name>
<name sortKey="Medernach, E" sort="Medernach, E" uniqKey="Medernach E" first="E." last="Medernach">E. Medernach</name>
<name sortKey="Reichstadt, M" sort="Reichstadt, M" uniqKey="Reichstadt M" first="M." last="Reichstadt">M. Reichstadt</name>
<name sortKey="Salzemann, J" sort="Salzemann, J" uniqKey="Salzemann J" first="J." last="Salzemann">J. Salzemann</name>
</country>
</tree>
</affiliations>
</record>

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Virtual Screening on Large Scale Grids

Virtual Screening on Large Scale Grids

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