1. INFSO-RI-508833 Enabling Grids for E-sciencE www.eu-egee.org EGEE Review WISDOM demonstration Vincent Bloch, Vincent Breton, Matteo Diarena, Jean Salzemann. LPC Clermont-Ferrand IN2P3/CNRS Hurng-Chun Lee CERN

2. Enabling Grids for E-sciencE J. SALZEMANN, 19/04/07 2 Wide In Silico Docking On Malaria Biomedical goal Find new drugs and/or at least improve the drug discovery process. Bio Informatics Solution Use the Grid to analyze potential drugs at a large scale

3. Enabling Grids for E-sciencE J. SALZEMANN, 19/04/07 3 High Throughput Virtual Docking Compounds: ZINC- 4,3M Chembridge - 500 000 Targets: 3D structures in PDB Millions of chemical compounds available High Throughput Screening 1-10$/compound, several hours Molecular docking (FlexX, Autodock) 20 cents/compound, 1 minute Data challenge on EGEE ~ 2 months on ~2000 computers Hits screening using assays performed on living cells Leads Clinical testing Drug

4. Enabling Grids for E-sciencE J. SALZEMANN, 19/04/07 4 Objective of the WISDOM development Objective –Dock a whole compound database in a limited time with a minimal human involvement during the data challenge. Need an optimized environment –Production in Limited time –Performance are important Need a fault tolerant environment –Grid is heterogeneous and dynamic –Data produced are important and can’t be easily reproduced Need an automatic production environment –Ease the execution –User-friendly hi-level services

5. Enabling Grids for E-sciencE J. SALZEMANN, 19/04/07 5 Grid Added Value Large number of CPUs available Reliable and secured Data Management Services. –Sharing of results –Replication of the data –ACLs Availability of the resources

6. Enabling Grids for E-sciencE J. SALZEMANN, 19/04/07 6 Statistics of deployment First DC: –80 CPU years –1 TB –1700 CPUs used in parallel –July 1st - August 15th 2005 2nd DC –100 CPU years –800 GB –1700 CPUs used used in parallel –May 1st -April 15th 2006 3rd DC –400 CPU years –1,6 TB –Up to 5000 CPUs in parallel –October 1st - 15th December 2006

7. Enabling Grids for E-sciencE J. SALZEMANN, 19/04/07 7 Production Environment

8. Enabling Grids for E-sciencE J. SALZEMANN, 19/04/07 8 Grid Statistics Portal Real-Time monitoring of the Grid Customizable interface Drag and drop components

9. Enabling Grids for E-sciencE J. SALZEMANN, 19/04/07 9 Interactive Web Portal User Fridely Interface for biologists Real Time output of the results –3D views of the docking poses and structures Resubmission of docking jobs

10. Enabling Grids for E-sciencE J. SALZEMANN, 19/04/07 10 Conclusion Take advantage of the EGEE services, APIs and resources. Use of AMGA to store results and statistics immediately. Interoperable Web Service Interface WSDL following the WS-I profile Improved flexibility to deploy other bioinformatics applications.