Grid-enabled high throughput virtual screening

被引：0

作者：

Jacq, Nicolas ^{[1
]}

Breton, Vincent ^{[1
]}

Chen, Hsin-Yen ^{[2
]}

Ho, Li-Yung ^{[2
]}

Hoftmann, Martin ^{[3
]}

Lee, Hurng-Chun ^{[2
]}

Legre, Yannick ^{[1
]}

Lin, Simon C. ^{[2
]}

Maass, Astrid ^{[3
]}

Medernach, Emmanuel ^{[1
]}

Merelli, Ivan ^{[4
]}

Milanesi, Luciano ^{[4
]}

Rastelli, Giulio ^{[5
]}

Reichstadt, Matthieu ^{[1
]}

Salzemann, Jean ^{[1
]}

Schwichtenberg, Horst ^{[4
]}

Sridhar, Mahendrakar ^{[3
]}

Kasam, Vinod ^{[1
,3
]}

Wu, Ying-Ta ^{[2
]}

Zimmermann, Marc ^{[3
]}

机构：

[1] CNRS, UMR 6533, IN2P3, Lab Phys Corpusculaire, 24 Ave Landais, F-63177 Aubiere, France

[2] Acad Sinica, Taipei 115, Taiwan

[3] Fraunhofer Inst Algorithms & Sci Comp SCAI, D-53754 St Augustin, Germany

[4] CNR, Inst Biomed Technol, I-20090 Milan, Italy

[5] Univ Modena & Reggio Emilia, Dipartimento Sci Farmaceut, I-41100 Modena, Italy

来源：

DISTRIBUTED, HIGH-PERFORMANCE AND GRID COMPUTING IN COMPUTATIONAL BIOLOGY, PROCEEDINGS | 2007年 / 4360卷

关键词：

large scale grids; virtual screening; malaria; avian influenza;

D O I：

暂无

中图分类号：

Q [生物科学];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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.

引用

页码：45 / +

页数：3

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