Virtual screening on large scale grids

Autor: Hurng-Chun Lee, Horst Schwichtenberg, Ivan Merelli, Luciano Milanesi, Astrid Maaí, Giulio Rastelli, Vinod Kasam, Martin Hofmann, Vincent Breton, Nicolas Jacq, Yannick Legré, Matthieu Reichstadt, Hsin-Yen Chen, Jean Salzemann, Ying-Ta Wu, Li-Yung Ho, Marc Zimmermann, Emmanuel Medernach, Simon Lin
Přispěvatelé: 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), 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 ), 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)
Jazyk: angličtina
Rok vydání: 2007
Předmět:
genetic structures
Computer Networks and Communications
Computer science
malaria
02 engineering and technology
Theoretical Computer Science
03 medical and health sciences
[ INFO.INFO-DC ] Computer Science [cs]/Distributed
Parallel
and Cluster Computing [cs.DC]
Artificial Intelligence
[ INFO.INFO-BI ] Computer Science [cs]/Bioinformatics [q-bio.QM]
parasitic diseases
[INFO.INFO-DC] Computer Science [cs]/Distributed
Parallel
and Cluster Computing [cs.DC]
Simulation
large scale grids
[INFO.INFO-BI] Computer Science [cs]/Bioinformatics [q-bio.QM]
030304 developmental biology
0303 health sciences
Virtual screening
drug deisgn
medicinal chemistry
021001 nanoscience & nanotechnology
Grid
virtual screening
Computer Graphics and Computer-Aided Design
Data science
3. Good health
Hardware and Architecture
Software deployment
avian influenza
[INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM]
[INFO.INFO-DC]Computer Science [cs]/Distributed
Parallel
and Cluster Computing [cs.DC]
0210 nano-technology
Software
Zdroj: Parallel Computing
Parallel Computing, Elsevier, 2007, 33, pp.289-301. ⟨10.1016/j.parco.2007.02.010⟩
Parallel Computing, 2007, 33, pp.289-301. ⟨10.1016/j.parco.2007.02.010⟩
Parallel Computing, Elsevier, 2007, 33, pp.289-301. 〈10.1016/j.parco.2007.02.010〉
HAL Clermont Université
Hyper Article en Ligne
OpenAIRE
INRIA a CCSD electronic archive server
Parallel computing 33 (2007): 289–301. doi:10.1016/j.parco.2007.02.010
info:cnr-pdr/source/autori:Jacq, Nicolas; Breton, Vincent; Chen, Hsin-Yen; Ho, Li-Yung; Hofmann, Martin; Kasam, Vinod; Lee, Hurng-Chun; Legre, Yannick; Lin, Simon C.; Maass, Astrid; Medernach, Emmanuel; Merelli, Ivan; Milanesi, Luciano; Rastelli, Giulio; Reichstadt, Matthieu; Salzemann, Jean; Schwichtenberg, Horst; Wu, Ying-Ta; Zimmermann, Marc/titolo:Virtual screening on large scale grids/doi:10.1016%2Fj.parco.2007.02.010/rivista:Parallel computing/anno:2007/pagina_da:289/pagina_a:301/intervallo_pagine:289–301/volume:33
ISSN: 0167-8191
DOI: 10.1016/j.parco.2007.02.010⟩
Popis: PCSV, article in press in Parallel Computing; 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.
Databáze: OpenAIRE
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