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Chemical Informatics and Cyberinfrastructure Collaboratory

Chemical Informatics and Cyberinfrastructure Collaboratory. An NIH-Funded Exploratory Center for Cheminformatics Research Project of the IU School of Informatics and Pervasive Technology Laboratories. Personnel . Geoffrey Fox, Principal Investigator Mu-Hyun (Mookie) Baik Randall Bramley

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Chemical Informatics and Cyberinfrastructure Collaboratory

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  1. Chemical Informatics and Cyberinfrastructure Collaboratory An NIH-Funded Exploratory Center for Cheminformatics Research Project of the IU School of Informatics and Pervasive Technology Laboratories

  2. Personnel • Geoffrey Fox, Principal Investigator • Mu-Hyun (Mookie) Baik • Randall Bramley • Dennis Gannon • Marlon Pierce • Beth Plale • Gary Wiggins • David J. Wild • Plus 17 other IUB/IUPUI people and 15 external advisors

  3. PubChem • PubChem, part of the NIH Roadmap plan under the Molecular Libraries and Imaging Initiative • Several million compounds already in the database • To be linked to assay data from High Throughput Screening analyses • http://pubchem.ncbi.nlm.nih.gov/

  4. Exploratory Centers • Six ECCRs selected in this round: • Fox, GeoffreyChemical Informatics Cyberinfrastructure • Tropsha, AlexanderCarolina Exploratory Center for Chemoinformatics Research • Shedden, KerbyMACE-Michigan Alliance for Cheminformatic Exploration • Hughes-Oliver, JacquelineComparative and Web-Enabled Virtual Screening • Breneman, Curtis MEstablishment of the RPI Exploratory Center for Cheminformatics • Clemons, Paul AGeneral Data-analysis Tools to Relate Chemical Diversity to Biological Outcomes • Full Cheminformatics Center grant possible in two years

  5. Cheminformatics Education at IU • School of Informatics degree programs • BS, MS, PhD • Certificate in Chemical Informatics

  6. Degree Programs • BS degree • 34 credit hours of Informatics courses • Cognate area, usually a minor in areas such as chemistry, biology, computer science, fine arts, business, etc. • MS degree: 36 semester hours • IUB: Bioinformatics, Chemical Informatics, Human-Computer Interaction • IUPUI: also New Media, Health Informatics, Laboratory Informatics

  7. MS in Chemical Informatics: Coursework (36 credit hours) • I501 Introduction to Informatics (3 cr. hrs.) • I502 Information Management (3 cr. hrs.) • I571 Chemical Information Technology (3 cr. hrs.) • I572 Computational Chemistry and Molecular Modeling (3 cr. hrs.) • Electives: 18 hrs., including (strongly recommended): • L519 Bioinformatics: Theory and Application (3 cr. hrs.) • L529 Bioinformatics in Molecular Biology and Genetics: Practical Applications (4 cr. hrs.) • Capstone project (6 cr. hrs.)

  8. PhD in Informatics • Began in August 2005 • Tracks: • bioinformatics; chemical informatics; health informatics; human-computer interaction design; social and organizational informatics • Under development: • complex systems, networks, modeling and simulation; cybersecurity; discovery and application of information; logical and mathematical foundations; music informatics

  9. Graduate Enrollment: Chem-, Laboratory, Bio-, Health Informatics

  10. Graduate Certificate in Chemical Informatics • Requirements: 4 courses • I571 Chemical Information Technology (3 cr. hrs.) • I572 Computational Chemistry and Molecular Modeling (3 cr. hrs.) • I590 Programming for Science Informatics (3 cr. hrs.) • I553 Independent Study in Chemical Informatics (3 cr. hrs.) • Available to on-site IUB/IUPUI and Distance Education students

  11. Software/DBs Used in the Program CompanyProducts and/or (Target Area) ArrgusLab (Molecular modeling) Digital Chemistry Toolkit (Clustering) Cambridge Cryst Data Ctr Cambridge Structrual DB & GOLD CambridgeSoft ChemDraw Ultra Chemical Abstracts Service SciFinder Scholar Chemaxon Marvin (and other software) Daylight Chemical Info System Toolkit FIZ Karlsruhe Inorganic Crystal Structure DB IO-Informatics Sentient MDLCrossFire Beilstein and Gmelin OpenEye Toolkit (and other software) Sage Informatics ChemTK Serena Software PCMODEL Spotfire DecisionSite STN International STN Express with Discover (Anal Ed) Wavefunction Spartan

  12. Future Educational Initiatives • Refinement and enhancement of the curriculum • New seminar courses in chemical informatics • Training modules for cheminformatics instruction • More distance education offerings • Web guide for essential cheminformatics resources • Graduate research

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