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

Author

Lee, Hurng-Chun ; Salzemann, Jean ; Jacq, Nicolas ; Chen, Hsin-Yen ; Ho, Li-Yung ; Merelli, Ivan ; Milanesi, Luciano ; Breton, Vincent ; Lin, Simon C. ; Wu, Ying-Ta

Author_Institution

Acad. Sinica, Taipei

Volume

5

Issue

4

fYear

2006

Firstpage

288

Lastpage

295

Abstract

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

Keywords

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; Bioinformatics; Biology computing; Biomedical computing; Diseases; Drugs; Engines; Grid computing; Influenza; Large-scale systems; Testing; Avian flu; BioinfoGRID; EGEE; Grid infrastructure; data challenge; drug discovery; neuraminidase; virtual screening; Binding Sites; Drug Design; Drug Evaluation, Preclinical; Enzyme Inhibitors; Influenza A virus; Internet; Neuraminidase; Protein Binding; Protein Interaction Mapping; Sequence Analysis, Protein;

fLanguage

English

Journal_Title

NanoBioscience, IEEE Transactions on

Publisher

ieee

ISSN

1536-1241

Type

jour

DOI

10.1109/TNB.2006.887943

Filename

4016050