Grid enabled high throughput virtual screening against four different targets implicated in malaria
PCSV International audience After having deployed a first data challenge on malaria and a second one on avian flu, respectively in summer 2005 and spring 2006, we are demonstrating here again how efficiently the computational grids can be used to produce massive docking data at a high-throughput. Du...
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ftccsdartic:oai:HAL:in2p3-00144576v1 2023-05-15T15:34:26+02:00 Grid enabled high throughput virtual screening against four different targets implicated in malaria Salzemann, J. Kasam, V. Jacq, N. Maass, A. Schwichtenberg, H. BRETON, Vincent Laboratoire de Physique Corpusculaire - Clermont-Ferrand (LPC) Université Blaise Pascal - Clermont-Ferrand 2 (UBP)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS) N. Jacq H. Müller I. Blanquer Y. Legré V. Breton D. Hausser V. Hernandez T. Solomonides M. Hofmann-Apitius Genève, Switzerland 2007-04-24 http://hal.in2p3.fr/in2p3-00144576 http://hal.in2p3.fr/in2p3-00144576/document http://hal.in2p3.fr/in2p3-00144576/file/WISDOM_healthgrid.pdf en eng HAL CCSD Ios Press in2p3-00144576 http://hal.in2p3.fr/in2p3-00144576 http://hal.in2p3.fr/in2p3-00144576/document http://hal.in2p3.fr/in2p3-00144576/file/WISDOM_healthgrid.pdf info:eu-repo/semantics/OpenAccess From genes to personalized healthcare: Grid solutions for the Life Sciences - Proceedings of HealthGrid 2007 Healthgrid 2007 conference http://hal.in2p3.fr/in2p3-00144576 Healthgrid 2007 conference, Apr 2007, Genève, Switzerland. pp.47-54 large scale deployment computational grids malaria in silico docking virtual screening WISDOM [INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM] [INFO.INFO-DC]Computer Science [cs]/Distributed Parallel and Cluster Computing [cs.DC] [SDV.BBM.BS]Life Sciences [q-bio]/Biochemistry Molecular Biology/Structural Biology [q-bio.BM] info:eu-repo/semantics/conferenceObject Conference papers 2007 ftccsdartic 2021-12-19T04:21:10Z PCSV International audience After having deployed a first data challenge on malaria and a second one on avian flu, respectively in summer 2005 and spring 2006, we are demonstrating here again how efficiently the computational grids can be used to produce massive docking data at a high-throughput. During more than 2 months and a half, we have achieved at least 140 million dockings, representing an average throughput of almost 80,000 dockings per hour. This was made possible by the availability of thousands of CPUs through different infrastructures worldwide. Through the acquired experience, the WISDOM production environment is evolving to enable an easy and fault-tolerant deployment of biological tools; in this case it is the FlexX commercial docking software which is used to dock the whole ZINC database against 4 different targets. Conference Object Avian flu Archive ouverte HAL (Hyper Article en Ligne, CCSD - Centre pour la Communication Scientifique Directe) |
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Archive ouverte HAL (Hyper Article en Ligne, CCSD - Centre pour la Communication Scientifique Directe) |
op_collection_id |
ftccsdartic |
language |
English |
topic |
large scale deployment computational grids malaria in silico docking virtual screening WISDOM [INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM] [INFO.INFO-DC]Computer Science [cs]/Distributed Parallel and Cluster Computing [cs.DC] [SDV.BBM.BS]Life Sciences [q-bio]/Biochemistry Molecular Biology/Structural Biology [q-bio.BM] |
spellingShingle |
large scale deployment computational grids malaria in silico docking virtual screening WISDOM [INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM] [INFO.INFO-DC]Computer Science [cs]/Distributed Parallel and Cluster Computing [cs.DC] [SDV.BBM.BS]Life Sciences [q-bio]/Biochemistry Molecular Biology/Structural Biology [q-bio.BM] Salzemann, J. Kasam, V. Jacq, N. Maass, A. Schwichtenberg, H. BRETON, Vincent Grid enabled high throughput virtual screening against four different targets implicated in malaria |
topic_facet |
large scale deployment computational grids malaria in silico docking virtual screening WISDOM [INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM] [INFO.INFO-DC]Computer Science [cs]/Distributed Parallel and Cluster Computing [cs.DC] [SDV.BBM.BS]Life Sciences [q-bio]/Biochemistry Molecular Biology/Structural Biology [q-bio.BM] |
description |
PCSV International audience After having deployed a first data challenge on malaria and a second one on avian flu, respectively in summer 2005 and spring 2006, we are demonstrating here again how efficiently the computational grids can be used to produce massive docking data at a high-throughput. During more than 2 months and a half, we have achieved at least 140 million dockings, representing an average throughput of almost 80,000 dockings per hour. This was made possible by the availability of thousands of CPUs through different infrastructures worldwide. Through the acquired experience, the WISDOM production environment is evolving to enable an easy and fault-tolerant deployment of biological tools; in this case it is the FlexX commercial docking software which is used to dock the whole ZINC database against 4 different targets. |
author2 |
Laboratoire de Physique Corpusculaire - Clermont-Ferrand (LPC) Université Blaise Pascal - Clermont-Ferrand 2 (UBP)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS) N. Jacq H. Müller I. Blanquer Y. Legré V. Breton D. Hausser V. Hernandez T. Solomonides M. Hofmann-Apitius |
format |
Conference Object |
author |
Salzemann, J. Kasam, V. Jacq, N. Maass, A. Schwichtenberg, H. BRETON, Vincent |
author_facet |
Salzemann, J. Kasam, V. Jacq, N. Maass, A. Schwichtenberg, H. BRETON, Vincent |
author_sort |
Salzemann, J. |
title |
Grid enabled high throughput virtual screening against four different targets implicated in malaria |
title_short |
Grid enabled high throughput virtual screening against four different targets implicated in malaria |
title_full |
Grid enabled high throughput virtual screening against four different targets implicated in malaria |
title_fullStr |
Grid enabled high throughput virtual screening against four different targets implicated in malaria |
title_full_unstemmed |
Grid enabled high throughput virtual screening against four different targets implicated in malaria |
title_sort |
grid enabled high throughput virtual screening against four different targets implicated in malaria |
publisher |
HAL CCSD |
publishDate |
2007 |
url |
http://hal.in2p3.fr/in2p3-00144576 http://hal.in2p3.fr/in2p3-00144576/document http://hal.in2p3.fr/in2p3-00144576/file/WISDOM_healthgrid.pdf |
op_coverage |
Genève, Switzerland |
genre |
Avian flu |
genre_facet |
Avian flu |
op_source |
From genes to personalized healthcare: Grid solutions for the Life Sciences - Proceedings of HealthGrid 2007 Healthgrid 2007 conference http://hal.in2p3.fr/in2p3-00144576 Healthgrid 2007 conference, Apr 2007, Genève, Switzerland. pp.47-54 |
op_relation |
in2p3-00144576 http://hal.in2p3.fr/in2p3-00144576 http://hal.in2p3.fr/in2p3-00144576/document http://hal.in2p3.fr/in2p3-00144576/file/WISDOM_healthgrid.pdf |
op_rights |
info:eu-repo/semantics/OpenAccess |
_version_ |
1766364829037101056 |