Grid enabled high throughput virtual screening against four different targets implicated in malaria

• Main Authors: Salzemann, J., Kasam, V., Jacq, N., Maass, A., Schwichtenberg, H., Breton, Vincent
• 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), N. Jacq, H. Müller, I. Blanquer, Y. Legré, V. Breton, D. Hausser, V. Hernandez, T. Solomonides, M. Hofmann-Apitius
• Format: Conference Object
• Language: English
• Published: HAL CCSD 2007
• Subjects: large scale deployment; computational grids; malaria; in silico docking; virtual screening; WISDOM; [INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM]; [INFO.INFO-DC]Computer Science [cs]/Distributed; Parallel; and Cluster Computing [cs.DC]; [SDV.BBM.BS]Life Sciences [q-bio]/Biochemistry; Molecular Biology/Structural Biology [q-bio.BM]; Avian flu
• Online Access: https://hal.in2p3.fr/in2p3-00144576; https://hal.in2p3.fr/in2p3-00144576/document; https://hal.in2p3.fr/in2p3-00144576/file/WISDOM_healthgrid.pdf

PCSV International audience After having deployed a first data challenge on malaria and a second one on avian flu, respectively in summer 2005 and spring 2006, we are demonstrating here again how efficiently the computational grids can be used to produce massive docking data at a high-throughput. During more than 2 months and a half, we have achieved at least 140 million dockings, representing an average throughput of almost 80,000 dockings per hour. This was made possible by the availability of thousands of CPUs through different infrastructures worldwide. Through the acquired experience, the WISDOM production environment is evolving to enable an easy and fault-tolerant deployment of biological tools; in this case it is the FlexX commercial docking software which is used to dock the whole ZINC database against 4 different targets.