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...
Main Authors: | , , , , , |
---|---|
Other Authors: | , , , , , , , , , , |
Format: | Conference Object |
Language: | English |
Published: |
HAL CCSD
2007
|
Subjects: | |
Online Access: | https://hal.in2p3.fr/in2p3-00144576 https://hal.in2p3.fr/in2p3-00144576/document https://hal.in2p3.fr/in2p3-00144576/file/WISDOM_healthgrid.pdf |
id |
fthalin2p3:oai:HAL:in2p3-00144576v1 |
---|---|
record_format |
openpolar |
spelling |
fthalin2p3:oai:HAL:in2p3-00144576v1 2024-05-12T08:01:26+00:00 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 https://hal.in2p3.fr/in2p3-00144576 https://hal.in2p3.fr/in2p3-00144576/document https://hal.in2p3.fr/in2p3-00144576/file/WISDOM_healthgrid.pdf en eng HAL CCSD Ios Press in2p3-00144576 https://hal.in2p3.fr/in2p3-00144576 https://hal.in2p3.fr/in2p3-00144576/document https://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 https://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 fthalin2p3 2024-04-17T15:53:14Z 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 HAL-IN2P3 (Institut national de physique nucléaire et de physique des particules) |
institution |
Open Polar |
collection |
HAL-IN2P3 (Institut national de physique nucléaire et de physique des particules) |
op_collection_id |
fthalin2p3 |
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 |
https://hal.in2p3.fr/in2p3-00144576 https://hal.in2p3.fr/in2p3-00144576/document https://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 https://hal.in2p3.fr/in2p3-00144576 Healthgrid 2007 conference, Apr 2007, Genève, Switzerland. pp.47-54 |
op_relation |
in2p3-00144576 https://hal.in2p3.fr/in2p3-00144576 https://hal.in2p3.fr/in2p3-00144576/document https://hal.in2p3.fr/in2p3-00144576/file/WISDOM_healthgrid.pdf |
op_rights |
info:eu-repo/semantics/OpenAccess |
_version_ |
1798843565665681408 |