1. Chemical Informatics and Cyberinfrastructure Collaboratory
Project Meeting, IU Bloomington
Oct
Geoffrey Fox
Computer Science, Informatics, Physics
Pervasive Technology Laboratories
Indiana University Bloomington IN 47401

2. General Approach – “Chemistry/Bio”
Establish CICC requirements and opportunities from applications including
Chemo (Informatics and simulation) and Bio (informatics and complexity)
Industry, Government, Research
Existing related projects
International scope
Compile resources/sources of insight
Define useful taxonomy to group requirements
Abstract and iterate requirements with CS/Grid
Define and start early projects November 05
Aim at first draft of joint Chemo/Bio-CS-Grid-Informatics status of field/action plan for CICC January 2006
Need to have few recognized successes and a good plan a year from now to write a good full proposal

3. … … BioInformatics Grid Chemical Informatics Grid Sequencing Tools
Biocomplexity
Simulations
BIS
HTS Tools
Quantum
Calculations CIS
Domain Specific
Grids/Services
Compute/Supercomputer
Information/Knowledge
Portals
Services
Collaboration
MIS
Instrument/Sensor
Application Services Policy
Data Access/Storage
Metadata
Discovery
Core Low Level Grid Services
Security
Messaging
Workflow
Management
Physical Network
M(B,C)IS is Molecular (Bio, Chem) Information System supporting specific metadata (CML, CellML, SBML) and physical representations/visualizations

4. General Approach – “CS/Grid”
Divide 15 areas below the “red lines” among CS/Grid/Informatics participants
Evaluate existing Chemo/Bio Grids and IT including open source relevant software
Compare with other fields
Abstract and iterate technology choices/priorities/gaps with Chemo/Bio
Strongly prefer “standards” such as WS-*, WS-I, OGSA, GT4
Stress interoperability with other Grids of relevance
Identify near term “low-hanging fruit/urgent requirements and opportunities” early November
Need Portal, Taverna evaluation ………….
Aim at first draft of joint Chemo/Bio-CS/Grid/Informatics status of field/action plan for CICC January 2006

5. General Approach – Principles
How do we fold in research activities into education
Chemists educate Informatics researchers in project (and vice-versa)
How do we engage broader community such as internal biocomplexity, outside collaborators who can identify important requirements but where insufficient funds for an explicit project
Stress international quality and enabling broad participation through standard (adherence/development) and technology
Community (virtual organization) Grids
Link to (335) Minority-Serving Institutions Cyberinfrastructure Institute How do we best engage external advisors
Need to organize into working groups
Any other organizational structure needed
Who (people, communities, organizations) else should we engage
What changes in plans are needed e.g. to exploit today’s comments and hoped for existence of UK center
What are our strengths and weaknesses
What are greatest risks that full center proposal will not be written well/funded

6. Comments on Grid Components
Support GT4 and WS-I+(+); Support Java and .NET
Portals – all services will have a portlet interface
Compute Grid -- This is some sort of Condor Grid (as used by Cambridge)
Supercomputer Grid -- (extended) TeraGrid
Workflow, Metadata, Information Management – learn from Taverna, link with BPEL style workflow, link with other Semantic Grid/metadata services
Instruments – learn from CIMA/Reciprocal Net, compare with Sensors in LEAD/SERVOGrid
MIS/CIS – See if idea sensible – in any case need CML, LSID, Molecular visualization
Application Services – Need a wizard. Support “filters” (Wild) and loosely coupled simulations (Baik)
Data – Link to PubChem and Bioinformatics – link to Baik database
Discovery – Extended UDDI
Security – review any special requirements and status of PubChem, caBIG, myGrid etc,
Collaboration, Management, Messaging, Policy -- nothing special needed