INFSO-RI-508833 Enabling Grids for E-sciencE EGEE Review WISDOM demonstration Vincent Bloch, Vincent Breton, Matteo Diarena, Jean Salzemann.

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

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Enabling Grids for E-sciencE

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

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Enabling Grids for E-sciencE

High Throughput Virtual Docking

Compounds:ZINC- 4,3MChembridge - 500 000

Targets:

3D structures in PDB

Millions of chemicalcompounds 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 screeningusing assays performed onliving cells

Leads

Clinical testing

Drug

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Enabling Grids for E-sciencE

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

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Enabling Grids for E-sciencE

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

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Enabling Grids for E-sciencE

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

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Enabling Grids for E-sciencE

Production Environment

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Enabling Grids for E-sciencE

Grid Statistics Portal

• Real-Time monitoring of the Grid

• Customizable interface

• Drag and drop components

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Enabling Grids for E-sciencE

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

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Enabling Grids for E-sciencE

Conclusion

• Take advantage of the EGEE services, APIs and resources.

• Use of AMGA to store results and statistics immediately.

• Interoperable Web Service InterfaceWSDL following the WS-I profile

• Improved flexibility to deploy other bioinformatics applications.