indiana university chemical informatics programs gary wiggins [email protected]
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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
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
IU Undergraduate Courses
• I371 Chemical Informatics (1 cr. hour)
• I372 Molecular Modeling (2 cr. hours)
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
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.)
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
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.
Graduate Enrollment: Chem-, Laboratory, Bio-, Health InformaticsMS Chem Lab Bio Health
IUB 3 0 38 0
IUPUI 6 15 34 36
TOTAL 9 15 72 36
PhD Chem Lab Bio Health
IUB 1 0 3 0
IUPUI 1 0 4 3
TOTAL 2 0 7 3
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
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
Software/DBs Used in the Program
Company Products and/or (Target Area)ArrgusLab (Molecular modeling)Digital Chemistry Toolkit (Clustering)Cambridge Cryst Data Ctr Cambridge Structrual DB & GOLDCambridgeSoft ChemDraw UltraChemical Abstracts Service SciFinder ScholarChemaxon Marvin (and other software)Daylight Chemical Info System ToolkitFIZ Karlsruhe Inorganic Crystal Structure DBIO-Informatics SentientMDLCrossFire Beilstein and GmelinOpenEye Toolkit (and other software)Sage Informatics ChemTKSerena Software PCMODELSpotfire DecisionSiteSTN International STN Express with Discover (Anal Ed)Wavefunction Spartan
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)
Unique MS Program at IUPUI
• Laboratory Informatics at IUPUI– Instrumentation and data interfacing– Laboratory notebooks– Laboratory Information Management Systems
(LIMS)
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.)
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
Collaboratory—an NIH-funded initiative– http://www.chembiogrid.org
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 IU’s SLIS