Grid-Enabled High-Throughput In Silico Screening Against Influenza A Neuraminidase

Lee H.-C.; Salzemann J.; Jacq N.; Chen H.-Y.; Ho L.-Y.; Merelli I.; Milanesi L.; Breton V.; Lin S. C.; Wu Y.-T.

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Grid-Enabled High-Throughput In Silico Screening Against Influenza A Neuraminidase

机译：网格启用的高通量硅胶筛选抗A型流感病毒神经氨酸酶

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Encouraged by the success of the first EGEE biomedical data challenge against malaria (WISDOM) , the second data challenge battling avian flu was kicked off in April 2006 to identify new drugs for the potential variants of the influenza A virus. Mobilizing thousands of CPUs on the Grid, the six-week-long high-throughput screening activity has fulfilled over 100 CPU years of computing power and produced around 600 gigabytes of results on the Grid for further biological analysis and testing. In the paper, we demonstrate the impact of a worldwide Grid infrastructure to efficiently deploy large-scale virtual screening to speed up the drug design process. Lessons learned through the data challenge activity are also discussed

机译：受到第一个针对疟疾的EEEE生物医学数据挑战（WISDOM）的成功的鼓舞，与禽流感作斗争的第二个数据挑战于2006年4月开始，以鉴定出可能的甲型流感病毒变体的新药。为期六周的高吞吐量筛选活动动员了网格上的数千个CPU，已经实现了100多年的CPU计算能力，并在网格上产生了约600 GB的结果，用于进一步的生物学分析和测试。在本文中，我们演示了全球Grid基础架构对有效部署大规模虚拟筛选以加快药物设计过程的影响。还讨论了通过数据挑战活动获得的经验教训

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《IEEE transactions on nanobioscience》 |2006年第2006期|p.288-295|共8页
作者
Lee H.-C.; Salzemann J.; Jacq N.; Chen H.-Y.; Ho L.-Y.; Merelli I.; Milanesi L.; Breton V.; Lin S. C.; Wu Y.-T.;
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正文语种 eng
中图分类特种结构材料;
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diseases; drugs; enzymes; grid computing; medical computing; microorganisms; Grid infrastructure; avian flu; drug design; grid-enabled high-throughput in silico screening; influenza A neuraminidase; large-scale virtual screening; Avian flu; BioinfoGRID; EGEE; Grid infr;

机译：疾病;药物;酶;网格计算;医学计算;微生物;网格基础设施;禽流感;药物设计;启用网格的高通量计算机筛选;A型流感神经氨酸酶;大规模虚拟筛选;禽流感;BioinfoGRID;EGEE;网格侵权;

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6. In-Silico screening of Pleconaril and its novel substituted derivatives with Neuraminidase of H1N1 Influenza strain [O] . Syed Hussain Basha, R Nalini Prasad 2012

机译：H1N1流感病毒株神经氨酸酶的Pleconaril及其新型取代衍生物的硅内筛选
7. In-Silico screening of Pleconaril and its novel substituted derivatives with Neuraminidase of H1N1 Influenza strain [O] . Syed Hussain Basha, R Nalini Prasad 2012

机译：H1N1流感病毒株神经氨酸酶的Pleconaril及其新型取代衍生物的硅内筛选

Grid-Enabled High-Throughput In Silico Screening Against Influenza A Neuraminidase

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