Meeting Agenda Items
From Chemical Informatics and Cyberinfrastructure Collaboratory
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Please comment/correct
Big Red 1
Mookie participating in bandwidth challenge. Ready to run Alzheimer related simulations
Big Red 2
Di Marchi project with Mookie to select most promising mechanisms to modify drugs to allow them to stay active in body longer.
Big Red 3
Demonstration of power of Cyberinfrastructure and testing of infrastructure to select compounds, compute and save results. It is important not to delay this as this is needed to test approach. we will use GAMESS and possibly other Open Eye Software. Kevin will test GAMESS run time versus number of atoms
Scripps
We showed Pipeline Pilot works with WS. Initial Toxicity project but would be better to have a project before submitting proposal involving linking distributed WS>
Tudor Oprea
Interested in education. Probably submitting a competitive proposal. Need to clarify
ACS Meeting with Ajay
Surprisingly few people there. Michigan and us only ECCR. UCSF likely to submit -- they created material that was major part of PubChem. No answers to key questions such as "Who is audience". February 2007 RFP expected. It was noted that text mining (OSCAR3) of more interest to Industry than academia
R Excel web Services
We should create R as a web service linked via VOTables to Excel. This should have a console portlet for "general commands" and selected GUI interfaces for important components. We should addon Michigan plotting
Role of HCI?
Explore role of HCI in defining interfaces to "audiences" (David)
Proposal
We need to have to have following components with a clear >= five year vision and a two year detailed plan
- Cyberinfrastructure Framework with Key services -- Registry,
- Computing, portal, workflow
- Exemplar Chemoinformatics Services as we have now
- Exemplar workflows using services
- Defined WSDL for key cases defined to allow others to contribute
- Tutorial
Define audience
NIH Screening Center Scripps Academic Chemistry IU as in Mookie's work Academic Pharmacology Michigan Big Pharma Industry Lilly (Letter and some collaboration) Little Industry -- Open eye etc. NIH
Describe what we think these audiences want!
Education
Local and Distance, Tutorials. "Weakness" is low enrollment. Otherwise very strong
Chemistry/Cheminformatics Research Activity
- Varuna Computational Chemistry
- Distributed Data and Simulation Cyberinfrastructure i.e.
integration of world's services -- not clear to me how much of our work such as Toxicity belongs here and how much belongs in "Specific Cheminformatics Research"
- Michigan work
- Specific Cheminformatics Research -- This is area where we do not
have as clear a focus as other ECCR's. Note problem is not activity but focus!
