Transcript Methyltransferase Ns3 Serine Protease Envelope

SwissBioGrid project
• Intro of scientific expectations
• Partners
• Computing scenario
EGEE German-Swiss Federation Meeting 07/03/2005 Darmstadt
www.cscs.ch
SwissBioGrid project
EGEE German-Swiss Federation Meeting 07/03/2005 Darmstadt
www.cscs.ch
SwissBioGrid project
As a Proof of Concept:
Computational screening of small
compounds to identify early drug
candidates
Bioinformatics, data mining, visualization, simulations, modeling,
and many algorithms, databases
EGEE German-Swiss Federation Meeting 07/03/2005 Darmstadt
www.cscs.ch
Dengue Targets
• 3D structure of targets
(X-Ray or Good Homology Models)
– Methyltransferase
– Ns3 Serine Protease
– Envelope Glycoprotein E
EGEE German-Swiss Federation Meeting 07/03/2005 Darmstadt
www.cscs.ch
Small Compounds
• Inhibit active site of target Libraries
•
of virtual compounds
– From catalog of 3D structures
• Compound classes may lead to
•
new targets
• High throughput screening of
•
compounds (in vivo)
– Expensive, time consuming
EGEE German-Swiss Federation Meeting 07/03/2005 Darmstadt
www.cscs.ch
Ligand Binding
• High throughput
docking
– On active site
• Dock Software gives
– Lowest energy state
– Scored List of Top
Ligands
• Best candidates can be
post processed
EGEE German-Swiss Federation Meeting 07/03/2005 Darmstadt
www.cscs.ch
Downstream Assays
• Hits need to be confirmed
–Bioassays, toxicity, efficacy
• Promising compounds are
– transferred to parties with
capabilities to analyze their
value in a Drug Discovery
• Program aimed at treating
– Dengue Novartis Institute
of Tropical Disease (Singapore, non profit)
EGEE German-Swiss Federation Meeting 07/03/2005 Darmstadt
www.cscs.ch
Current Phase of SBG: PoC
EGEE German-Swiss Federation Meeting 07/03/2005 Darmstadt
www.cscs.ch
Outlook
•
•
•
•
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Prototype for a public-private collaboration to address neglected
diseases.
Teach students Drug Discovery problems, which will benefit the
industry by training future highly skilled drug discovery scientists.
Position Switzerland on the map of nations searching for solutions
for orphan diseases
– compatible with the aspirations of its population.
– a sensible way to support developing countries with future
government investment
Functionality for a Compute GRID in Switzerland, which can then
be applied to other computationally intensive problems in the life
sciences.
A public network of expertise and computational resources, which
can be applied to many more targets than those of the Dengue
Virus.
EGEE German-Swiss Federation Meeting 07/03/2005 Darmstadt
www.cscs.ch
Grid-enabled System
EGEE German-Swiss Federation Meeting 07/03/2005 Darmstadt
www.cscs.ch
SBG & EGEE
• How SBG and EGEE would fit together:
– Sbg VO
Beside the infrastructural requirements, there is
the need to plan the VO management:
responsibility and technical solutions.
EGEE German-Swiss Federation Meeting 07/03/2005 Darmstadt
www.cscs.ch
Possible scenario for SBG VO
CSCS
Responibility
Local Resources
EGEE German-Swiss Federation Meeting 07/03/2005 Darmstadt
www.cscs.ch
CSCS & EGEEE
• Beta Testing of EGEE releases
• Promiscuous Resource sharing issue
• Swiss-German VOs Management
EGEE German-Swiss Federation Meeting 07/03/2005 Darmstadt
www.cscs.ch