H2N2V1, Hal, Corpus, bibRecord, 000318

Virtual Screening on Large Scale Grids

Identifieur interne : 000318 ( Hal/Corpus ); précédent : 000317; suivant : 000319

Virtual Screening on Large Scale Grids

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

Links to Exploration step

Hal:in2p3-00134222

Le document en format XML

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<author><name sortKey="Lee, H C" sort="Lee, H C" uniqKey="Lee H" first="H.-C." last="Lee">H.-C. Lee</name>
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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="Maa, A" sort="Maa, A" uniqKey="Maa A" first="A." last="Maa">A. Maa</name>
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<author><name sortKey="Medernach, E" sort="Medernach, E" uniqKey="Medernach E" first="E." last="Medernach">E. Medernach</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="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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          <orgName type="acronym">LPC</orgName>
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<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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</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>
</fileDesc>
<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>
<hal api="V3">          <titleStmt>            <title xml:lang="en">Virtual Screening on Large Scale Grids</title>
            <author role="aut">              <persName>                <forename type="first">N.</forename>
                <surname>Jacq</surname>
              </persName>
              <idno type="halauthorid">46116</idno>
              <affiliation ref="#struct-131"></affiliation>
            </author>
            <author role="aut">              <persName>                <forename type="first">Vincent</forename>
                <surname>BRETON</surname>
              </persName>
              <email type="md5">0890a07ccca1f25da4d2e106a1218fdd</email>
              <email type="domain">clermont.in2p3.fr</email>
              <idno type="halauthorid">679433</idno>
              <affiliation ref="#struct-131"></affiliation>
            </author>
            <author role="aut">              <persName>                <forename type="first">H.-Y.</forename>
                <surname>Chen</surname>
              </persName>
              <idno type="halauthorid">145937</idno>
            </author>
            <author role="aut">              <persName>                <forename type="first">L.Y.</forename>
                <surname>Ho</surname>
              </persName>
              <idno type="halauthorid">167466</idno>
            </author>
            <author role="aut">              <persName>                <forename type="first">M.</forename>
                <surname>Hofmann</surname>
              </persName>
              <idno type="halauthorid">20975</idno>
            </author>
            <author role="aut">              <persName>                <forename type="first">V.</forename>
                <surname>Kasam</surname>
              </persName>
              <idno type="halauthorid">145945</idno>
              <affiliation ref="#struct-131"></affiliation>
            </author>
            <author role="aut">              <persName>                <forename type="first">H.-C.</forename>
                <surname>Lee</surname>
              </persName>
              <idno type="halauthorid">145939</idno>
            </author>
            <author role="aut">              <persName>                <forename type="first">Yannick</forename>
                <surname>Legre</surname>
              </persName>
              <email type="md5">9992e071f035688fe3c33112f2cfb771</email>
              <email type="domain">healthgrid.org</email>
              <idno type="halauthorid">679458</idno>
              <affiliation ref="#struct-131"></affiliation>
            </author>
            <author role="aut">              <persName>                <forename type="first">S.</forename>
                <surname>C. Lin</surname>
              </persName>
              <idno type="halauthorid">145989</idno>
            </author>
            <author role="aut">              <persName>                <forename type="first">A.</forename>
                <surname>Maaß</surname>
              </persName>
              <idno type="halauthorid">167467</idno>
            </author>
            <author role="aut">              <persName>                <forename type="first">E.</forename>
                <surname>Medernach</surname>
              </persName>
              <idno type="halauthorid">42261</idno>
              <affiliation ref="#struct-131"></affiliation>
            </author>
            <author role="aut">              <persName>                <forename type="first">I.</forename>
                <surname>Merelli</surname>
              </persName>
              <idno type="halauthorid">145942</idno>
            </author>
            <author role="aut">              <persName>                <forename type="first">L.</forename>
                <surname>Milanesi</surname>
              </persName>
              <idno type="halauthorid">145943</idno>
            </author>
            <author role="aut">              <persName>                <forename type="first">G.</forename>
                <surname>Rastelli</surname>
              </persName>
              <idno type="halauthorid">145944</idno>
            </author>
            <author role="aut">              <persName>                <forename type="first">M.</forename>
                <surname>Reichstadt</surname>
              </persName>
              <idno type="halauthorid">111080</idno>
              <affiliation ref="#struct-131"></affiliation>
            </author>
            <author role="aut">              <persName>                <forename type="first">J.</forename>
                <surname>Salzemann</surname>
              </persName>
              <email type="md5">567f46efa0480da629fbef90008c7453</email>
              <email type="domain">clermont.in2p3.fr</email>
              <idno type="halauthorid">372922</idno>
              <affiliation ref="#struct-131"></affiliation>
            </author>
            <author role="aut">              <persName>                <forename type="first">H.</forename>
                <surname>Schwichtenberg</surname>
              </persName>
              <idno type="halauthorid">111084</idno>
            </author>
            <author role="aut">              <persName>                <forename type="first">M.</forename>
                <surname>Zimmermann</surname>
              </persName>
              <idno type="halauthorid">38596</idno>
            </author>
            <editor role="depositor">              <persName>                <forename>Jeanine</forename>
                <surname>Pellet</surname>
              </persName>
              <email type="md5">9926eb8764b85ae8c6f8674017dfa55f</email>
              <email type="domain">clermont.in2p3.fr</email>
            </editor>
          </titleStmt>
          <editionStmt>            <edition n="v1" type="current">              <date type="whenSubmitted">2007-03-01 10:21:12</date>
              <date type="whenModified">2018-01-11 06:13:56</date>
              <date type="whenReleased">2007-03-01 11:17:53</date>
              <date type="whenProduced">2007</date>
              <date type="whenEndEmbargoed">2007-03-01</date>
              <ref type="file" target="http://hal.in2p3.fr/in2p3-00134222/document">                <date notBefore="2007-03-01"></date>
              </ref>
              <ref type="file" n="1" target="http://hal.in2p3.fr/in2p3-00134222/file/VComputing.pdf">                <date notBefore="2007-03-01"></date>
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              <name key="101417">                <persName>                  <forename>Jeanine</forename>
                  <surname>Pellet</surname>
                </persName>
                <email type="md5">9926eb8764b85ae8c6f8674017dfa55f</email>
                <email type="domain">clermont.in2p3.fr</email>
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            <idno type="halRefHtml">Parallel Computing, Elsevier, 2007, 33, pp.289-301. ⟨10.1016/j.parco.2007.02.010⟩</idno>
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          <seriesStmt>            <idno type="stamp" n="LPC-CLERMONT" corresp="PRES_CLERMONT">Laboratoire de Physique Corpusculaire de Clermont-Ferrand</idno>
            <idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
            <idno type="stamp" n="UNIV-BPCLERMONT" corresp="PRES_CLERMONT">Université Blaise Pascal - Clermont-Ferrand II</idno>
            <idno type="stamp" n="IN2P3">Institut National de Physique Nucléaire et de Physique des Particules</idno>
            <idno type="stamp" n="FRANCE-GRILLES">France Grilles</idno>
            <idno type="stamp" n="PRES_CLERMONT">Université de Clermont</idno>
          </seriesStmt>
          <notesStmt>            <note type="commentary">PCSV, article in press in Parallel Computing</note>
            <note type="audience" n="1">Not set</note>
            <note type="popular" n="0">No</note>
            <note type="peer" n="1">Yes</note>
          </notesStmt>
          <sourceDesc>            <biblStruct>              <analytic>                <title xml:lang="en">Virtual Screening on Large Scale Grids</title>
                <author role="aut">                  <persName>                    <forename type="first">N.</forename>
                    <surname>Jacq</surname>
                  </persName>
                  <idno type="halauthorid">46116</idno>
                  <affiliation ref="#struct-131"></affiliation>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">Vincent</forename>
                    <surname>BRETON</surname>
                  </persName>
                  <email type="md5">0890a07ccca1f25da4d2e106a1218fdd</email>
                  <email type="domain">clermont.in2p3.fr</email>
                  <idno type="halauthorid">679433</idno>
                  <affiliation ref="#struct-131"></affiliation>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">H.-Y.</forename>
                    <surname>Chen</surname>
                  </persName>
                  <idno type="halauthorid">145937</idno>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">L.Y.</forename>
                    <surname>Ho</surname>
                  </persName>
                  <idno type="halauthorid">167466</idno>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">M.</forename>
                    <surname>Hofmann</surname>
                  </persName>
                  <idno type="halauthorid">20975</idno>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">V.</forename>
                    <surname>Kasam</surname>
                  </persName>
                  <idno type="halauthorid">145945</idno>
                  <affiliation ref="#struct-131"></affiliation>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">H.-C.</forename>
                    <surname>Lee</surname>
                  </persName>
                  <idno type="halauthorid">145939</idno>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">Yannick</forename>
                    <surname>Legre</surname>
                  </persName>
                  <email type="md5">9992e071f035688fe3c33112f2cfb771</email>
                  <email type="domain">healthgrid.org</email>
                  <idno type="halauthorid">679458</idno>
                  <affiliation ref="#struct-131"></affiliation>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">S.</forename>
                    <surname>C. Lin</surname>
                  </persName>
                  <idno type="halauthorid">145989</idno>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">A.</forename>
                    <surname>Maaß</surname>
                  </persName>
                  <idno type="halauthorid">167467</idno>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">E.</forename>
                    <surname>Medernach</surname>
                  </persName>
                  <idno type="halauthorid">42261</idno>
                  <affiliation ref="#struct-131"></affiliation>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">I.</forename>
                    <surname>Merelli</surname>
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                  <idno type="halauthorid">145942</idno>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">L.</forename>
                    <surname>Milanesi</surname>
                  </persName>
                  <idno type="halauthorid">145943</idno>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">G.</forename>
                    <surname>Rastelli</surname>
                  </persName>
                  <idno type="halauthorid">145944</idno>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">M.</forename>
                    <surname>Reichstadt</surname>
                  </persName>
                  <idno type="halauthorid">111080</idno>
                  <affiliation ref="#struct-131"></affiliation>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">J.</forename>
                    <surname>Salzemann</surname>
                  </persName>
                  <email type="md5">567f46efa0480da629fbef90008c7453</email>
                  <email type="domain">clermont.in2p3.fr</email>
                  <idno type="halauthorid">372922</idno>
                  <affiliation ref="#struct-131"></affiliation>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">H.</forename>
                    <surname>Schwichtenberg</surname>
                  </persName>
                  <idno type="halauthorid">111084</idno>
                </author>
                <author role="aut">                  <persName>                    <forename type="first">M.</forename>
                    <surname>Zimmermann</surname>
                  </persName>
                  <idno type="halauthorid">38596</idno>
                </author>
              </analytic>
              <monogr>                <idno type="halJournalId" status="VALID">17773</idno>
                <idno type="issn">0167-8191</idno>
                <title level="j">Parallel Computing</title>
                <imprint>                  <publisher>Elsevier</publisher>
                  <biblScope unit="volume">33</biblScope>
                  <biblScope unit="pp">289-301</biblScope>
                  <date type="datePub">2007</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1016/j.parco.2007.02.010</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>            <langUsage>              <language ident="en">English</language>
            </langUsage>
            <textClass>              <keywords scheme="author">                <term xml:lang="it">large scale grids</term>
                <term xml:lang="it">virtual screening</term>
                <term xml:lang="it">malaria</term>
                <term xml:lang="it">avian influenza</term>
              </keywords>
              <classCode scheme="halDomain" n="info.info-bi">Computer Science [cs]/Bioinformatics [q-bio.QM]</classCode>
              <classCode scheme="halDomain" n="info.info-dc">Computer Science [cs]/Distributed, Parallel, and Cluster Computing [cs.DC]</classCode>
              <classCode scheme="halTypology" n="ART">Journal articles</classCode>
            </textClass>
            <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>
            </abstract>
          </profileDesc>
        </hal>
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Virtual Screening on Large Scale Grids

Virtual Screening on Large Scale Grids

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