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

PubChem PubChem, part of the NIH Roadmap plan under the Molecular Libraries and Imaging Initiative PubChem, part of the NIH Roadmap plan under the Molecular Libraries and Imaging Initiative Several million compounds already in the database Several million compounds already in the database To be linked to assay data from High Throughput Screening analyses To be linked to assay data from High Throughput Screening analyses

Exploratory Centers Six ECCRs selected in this round: Six ECCRs selected in this round: Fox, Geoffrey Chemical Informatics CyberinfrastructureFox, Geoffrey Chemical Informatics Cyberinfrastructure Chemical Informatics Cyberinfrastructure Chemical Informatics Cyberinfrastructure Tropsha, Alexander Carolina Exploratory Center for Chemoinformatics ResearchTropsha, Alexander Carolina Exploratory Center for Chemoinformatics Research Carolina Exploratory Center for Chemoinformatics Research Carolina Exploratory Center for Chemoinformatics Research Shedden, Kerby MACE-Michigan Alliance for Cheminformatic ExplorationShedden, Kerby MACE-Michigan Alliance for Cheminformatic Exploration MACE-Michigan Alliance for Cheminformatic Exploration MACE-Michigan Alliance for Cheminformatic Exploration Hughes-Oliver, Jacqueline Comparative and Web-Enabled Virtual ScreeningHughes-Oliver, Jacqueline Comparative and Web-Enabled Virtual Screening Comparative and Web-Enabled Virtual Screening Comparative and Web-Enabled Virtual Screening Breneman, Curtis M Establishment of the RPI Exploratory Center for CheminformaticsBreneman, Curtis M Establishment of the RPI Exploratory Center for Cheminformatics Establishment of the RPI Exploratory Center for Cheminformatics Establishment of the RPI Exploratory Center for Cheminformatics Clemons, Paul A General Data-analysis Tools to Relate Chemical Diversity to Biological OutcomesClemons, Paul A General Data-analysis Tools to Relate Chemical Diversity to Biological Outcomes General Data-analysis Tools to Relate Chemical Diversity to Biological Outcomes General Data-analysis Tools to Relate Chemical Diversity to Biological Outcomes Full Cheminformatics Center grant possible in two years Full Cheminformatics Center grant possible in two years

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

Degree Programs BS degree BS degree 34 credit hours of Informatics courses34 credit hours of Informatics courses Cognate area, usually a minor in areas such as chemistry, biology, computer science, fine arts, business, etc.Cognate area, usually a minor in areas such as chemistry, biology, computer science, fine arts, business, etc. MS degree: 36 semester hours MS degree: 36 semester hours IUB: Bioinformatics, Chemical Informatics, Human-Computer InteractionIUB: Bioinformatics, Chemical Informatics, Human-Computer Interaction IUPUI: also New Media, Health Informatics, Laboratory InformaticsIUPUI: also New Media, Health Informatics, Laboratory Informatics

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

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

Graduate Enrollment: Chem-, Laboratory, Bio-, Health Informatics MSChemLabBioHealth IUB30380 IUPUI TOTAL PhDChemLabBioHealth IUB1030 IUPUI1053 TOTAL2083

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

Software/DBs Used in the Program Company Products and/or (Target Area) ArrgusLab(Molecular modeling) Digital ChemistryToolkit (Clustering) Cambridge Cryst Data CtrCambridge Structrual DB & GOLD CambridgeSoftChemDraw Ultra Chemical Abstracts ServiceSciFinder Scholar ChemaxonMarvin (and other software) Daylight Chemical Info SystemToolkit FIZ KarlsruheInorganic Crystal Structure DB IO-InformaticsSentient MDLCrossFire Beilstein and Gmelin OpenEyeToolkit (and other software) Sage InformaticsChemTK Serena SoftwarePCMODEL SpotfireDecisionSite STN InternationalSTN Express with Discover (Anal Ed) WavefunctionSpartan

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