Virtual screening on large scale grids

Authors:
Nicolas Jacq;Vincent Breton;Hsin-Yen Chen;Li-Yung Ho;Martin Hofmann;Vinod Kasam;Hurng-Chun Lee;Yannick Legré;Simon C. Lin;Astrid Maaí;Emmanuel Medernach;Ivan Merelli;Luciano Milanesi;Giulio Rastelli;Matthieu Reichstadt;Jean Salzemann;Horst Schwichtenberg;Ying-Ta Wu;Marc Zimmermann
Affiliations:
Laboratoire de Physique Corpusculaire, IN2P3/UMR CNRS 6533, 24 avenue des Landais, 63177 Aubiere, France;Laboratoire de Physique Corpusculaire, IN2P3/UMR CNRS 6533, 24 avenue des Landais, 63177 Aubiere, France;Academia Sinica, No. 128, Sec. 2, Academic Road, NanKang, Taipei 115, Taiwan;Academia Sinica, No. 128, Sec. 2, Academic Road, NanKang, Taipei 115, Taiwan;Fraunhofer Institute for Algorithms and Scientific Computing (SCAI), Schloss Birlinghoven, 53754, Sankt Augustin, Germany;Laboratoire de Physique Corpusculaire, IN2P3/UMR CNRS 6533, 24 avenue des Landais, 63177 Aubiere, France and Fraunhofer Institute for Algorithms and Scientific Computing (SCAI), Schloss Birlinghov ...;Academia Sinica, No. 128, Sec. 2, Academic Road, NanKang, Taipei 115, Taiwan;Laboratoire de Physique Corpusculaire, IN2P3/UMR CNRS 6533, 24 avenue des Landais, 63177 Aubiere, France;Academia Sinica, No. 128, Sec. 2, Academic Road, NanKang, Taipei 115, Taiwan;Fraunhofer Institute for Algorithms and Scientific Computing (SCAI), Schloss Birlinghoven, 53754, Sankt Augustin, Germany;Laboratoire de Physique Corpusculaire, IN2P3/UMR CNRS 6533, 24 avenue des Landais, 63177 Aubiere, France;CNR-Institute for Biomedical Technologies, Via Fratelli Cervi 93, 20090 Segrate, Milan, Italy;CNR-Institute for Biomedical Technologies, Via Fratelli Cervi 93, 20090 Segrate, Milan, Italy;Dipartimento di Scienze Farmaceutiche, Universití di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, Italy;Laboratoire de Physique Corpusculaire, IN2P3/UMR CNRS 6533, 24 avenue des Landais, 63177 Aubiere, France;Laboratoire de Physique Corpusculaire, IN2P3/UMR CNRS 6533, 24 avenue des Landais, 63177 Aubiere, France;CNR-Institute for Biomedical Technologies, Via Fratelli Cervi 93, 20090 Segrate, Milan, Italy;Academia Sinica, No. 128, Sec. 2, Academic Road, NanKang, Taipei 115, Taiwan;Fraunhofer Institute for Algorithms and Scientific Computing (SCAI), Schloss Birlinghoven, 53754, Sankt Augustin, Germany
Venue:
Parallel Computing
Year:
2007

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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.