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arXiv cs/0611084cs.DCq-bio.QM
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网格结构上的大规模硅屏蔽

Large Scale In Silico Screening on Grid Infrastructures

N. Jacq, V. Breton, H. -Y. Chen, L. -Y. Ho, M. Hofmann, H. -C. Lee, Y. Legré, S. -C. Lin, A. Maass, E. Medernach, I. Merelli, L. Milanesi, G. Rastelli, M. Reich… 展开作者

N. Jacq, V. Breton, H. -Y. Chen, L. -Y. Ho, M. Hofmann, H. -C. Lee, Y. Legré, S. -C. Lin, A. Maass, E. Medernach, I. Merelli, L. Milanesi, G. Rastelli, M. Reichstadt, J. Salzemann, H. Schwichtenberg, M. Sridhar, V. Kasam, Y. -T. Wu, M. Zimmermann

备注：
14 pages, 2 figures, 2 tables, The Third International Life Science Grid Workshop, LSGrid 2006, Yokohama, Japan, 13-14 october 2006, to appear in the proceedings
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摘要：

用于计算机药物发现的大规模网格基础设施为被忽视和新出现的疾病提供了特别感兴趣的机会。在2005年和2006年，我们已经能够在WISDOM对抗疟疾和禽流感倡议的框架内部署大规模的计算机对接，需要在EGEE、Auvergrid和TWGrid基础设施上使用大约105年的CPU。这些成果表明了大规模网格基础设施的相关性，通过分子对接的虚拟筛选。这也允许评估网格基础设施的性能，并确定大规模部署带来的具体问题。

英文摘要：

Large-scale grid infrastructures 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 in silico docking within the framework of the WISDOM initiative against Malaria and Avian Flu requiring about 105 years of CPU on the EGEE, Auvergrid and TWGrid infrastructures. These achievements demonstrated the relevance of large-scale grid infrastructures 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.

机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。

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