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Large Scale In Silico Screening on Grid Infrastructures [article]

N. Jacq, H.-Y. Chen, L.-Y. Ho, M. Hofmann, H.-C. Lee, Y. Legré, S.-C. Lin, A. Maass, E. Medernach, I. Merelli, L. Milanesi, G. Rastelli (+5 others)
2006 arXiv   pre-print

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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
more » ... king. This also allowed evaluating the performances of the grid infrastructures and to identify specific issues raised by large-scale deployment.
arXiv:cs/0611084v1 fatcat:r6somcqeqbgzrbfdykmqsvzwju
Citation

N. Jacq, H.-Y. Chen, L.-Y. Ho, M. Hofmann, H.-C. Lee, Y. Legré, S.-C. Lin, A. Maass, E. Medernach, I. Merelli, L. Milanesi, G. Rastelli, M. Reichstadt, H. Schwichtenberg, M. Sridhar, V. Kasam, Y.-T. Wu, M. Zimmermann. "Large Scale In Silico Screening on Grid Infrastructures." arXiv (2006)