Virtual screening on large scale grids

: 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.

• Type: Journal
• Year: 2007
• Where: PC
• Authors: Nicolas Jacq, Vincent Breton, Hsin-Yen Chen, Li-Yung Ho, Martin Hofmann 0009, Vinod Kasam, Hurng-Chun Lee, Yannick Legré, Simon C. Lin, Astrid Maaß
• Keywords: Large Scale, Large Scale Grids, Management, PC 2007, Silico Drug Discovery