60 likes | 64 Views
Chemical Informatics and Cyberinfrastructure Collaboratory. Project Meeting, IU Bloomington Oct. 28 2005 Geoffrey Fox Computer Science, Informatics, Physics Pervasive Technology Laboratories Indiana University Bloomington IN 47401 gcf@indiana.edu http://www.infomall.org.
E N D
Chemical Informatics and Cyberinfrastructure Collaboratory Project Meeting, IU Bloomington Oct. 28 2005 Geoffrey Fox Computer Science, Informatics, Physics Pervasive Technology Laboratories Indiana University Bloomington IN 47401 gcf@indiana.edu http://www.infomall.org
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
BioInformatics Grid Chemical Informatics Grid Sequencing Tools Biocomplexity Simulations BIS … … HTS Tools Quantum CalculationsCIS 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 supportingspecific metadata (CML, CellML, SBML) and physical representations/visualizations
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
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
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