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.
Virtual screening on large scale grids / N., Jacq; V., Breton; H. Y., Chen; L. Y., Ho; M., Hofmann; V., Kasam; H. C., Lee; Y., Legre´; S. C., Lin; A., Maaß; E., Medernach; I., Merelli; L., Milanesi; Rastelli, Giulio; M., Reichstadt; J., Salzemann. - In: PARALLEL COMPUTING. - ISSN 0167-8191. - STAMPA. - 33:4-5(2007), pp. 289-301. [10.1016/j.parco.2007.02.010]
Virtual screening on large scale grids
RASTELLI, Giulio;
2007
Abstract
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.
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