1. Indiana University Chemical Informatics Programs Gary Wiggins wiggins@indiana.edu

2. Cheminformatics Education at IU School of Informatics degree programs –BS, MS, PhD Graduate Certificate in Chemical Informatics Programs offered at both the Indianapolis (IUPUI) and Bloomington (IUB) campuses

3. Degree Programs: BS and MS 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

4. IU Undergraduate Courses I371 Chemical Informatics (1 cr. hour) I372 Molecular Modeling (2 cr. hours)

5. Indiana University MS in Chemical Informatics Major aspects of chemical informatics –Information Acquisition: Methods for generating and collecting data empirically (experimentation) or from theory (molecular simulation) –Information Management: Storage and retrieval of information –Information Use: Data Analysis, correlation, and application to problems in the chemical and biochemical sciences

6. 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.)

7. 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

8. Degree Programs: PhD in Informatics The 90 hours of credit for the PhD in Informatics (cheminformatics track) consist of: 27 hours of required informatics courses –I501 Introduction to Informatics (3 cr.) –Core informatics courses (9 cr.) –Seminars in the cheminformatics track (6 cr.) –Professionalism/Pedagogy course (3 cr.) –Research Rotation (6 cr.) 12 hours in theory or methodology courses (or credits from an MS degree) 21 hours of electives (or credits from an MS degree) 30 hours of dissertation research.

9. Graduate Enrollment: Chem-, Laboratory, Bio-, Health Informatics MSChemLabBioHealth IUB30380 IUPUI6153436 TOTAL9157236 PhDChemLabBioHealth IUB1030 IUPUI1043 TOTAL2073

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.) –I573 Programming for Chemical and Life Sciences Informatics (3 cr. hrs.) –I553 Independent Study in Chemical Informatics (3 cr. hrs.) Available to on-site IUB/IUPUI and Distance Education students

11. Graduate Courses in Chemical Informatics at Indiana University I571 Chemical Information Technology I572 Molecular Modeling & Computational Chemistry I573 Programming Techniques for Chemical and Life Sciences Informatics I590 Information Retrieval from Chemistry and Life Sciences Databases I617 Informatics in Life Sciences and Chemistry

12. 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

13. Core and Affiliated Faculty MU-HYUN BAIK KELSEY FORSYTHE SANTIAGO SCHNELL DAVID J. WILD DIMITRIS AGRAFIOTIS (adjunct) JOHN M. BARNARD (adjunct) DONALD B. BOYD (affiliated) ROBERT D. CLARK (adjunct) DAVID E. CLEMMER (adjunct) THOMPSON N. DOMAN (adjunct) GARY M. HIEFTJE (adjunct) JOHN C. HUFFMAN (adjunct) PETER ORTOLEVA (adjunct) GARY WIGGINS (adjunct) KEVIN GILBERT (affiliated) CHARLES H. DAVIS (affiliated)

14. Unique MS Program at IUPUI Laboratory Informatics at IUPUI –Instrumentation and data interfacing –Laboratory notebooks –Laboratory Information Management Systems (LIMS)

15. Outreach Activities Research relationships with –IU School of Medicine –IUB/IUPUI bioinformatics and proteomics research programs –Commercial firms through internships (LeadScope, Rosetta Inpharmatics, Lilly, etc.)

16. Future Educational Initiatives Refinement and enhancement of the curriculum –New seminar courses in chemical informatics –Training modules for cheminformatics instruction –More distance education offerings Enhanced graduate research opportunities –Chemical Informatics and Cyberinfrastructure Collaboratoryan NIH-funded initiative –http://www.chembiogrid.orghttp://www.chembiogrid.org

17. Why IU for Chemical Informatics? Outstanding Faculty Excellent computer facilities and infrastructure Close proximity to major pharmaceutical companies (Lilly, Abbott, Pfizer) and to chemical informatics companies (Tripos, LeadScope, Chemical Abstracts Service) History of innovative, IT-based chemical information services (QCPE, MSC) Well-established programs in IUs SLIS