Large Scale In Silico Screening on Grid Infrastructures

• Main Authors: Jacq, N., Breton, Vincent, Chen, H.-Y., Ho, L.-Y., Hofmann, M., Lee, H.-C., Legre, Yannick, Lin, S.-C., Maass, A., Medernach, E., Merelli, I., Milanesi, L., Rastelli, G., Reichstadt, Matthieu, [e-mail], Salzemann, J., Schwichtenberg, H., Sridhar, M., Kasam, V., Wu, Y.-T., Zimmermann, M.
• Other Authors: 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)
• Format: Conference Object
• Language: English
• Published: HAL CCSD 2006
• Subjects: grid infrastructures; large scale in silico screening; Malaria; avian flu; [INFO.INFO-DC]Computer Science [cs]/Distributed; Parallel; and Cluster Computing [cs.DC]; [INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM]; Avian flu
• Online Access: https://hal.in2p3.fr/in2p3-00114085; https://hal.in2p3.fr/in2p3-00114085/document; https://hal.in2p3.fr/in2p3-00114085/file/Japan.pdf

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 - PCSV, présenté par N. Jacq à paraître dans les proceedings 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.