educational opportunities in cheminformatics at iu gary wiggins [email protected]
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Overview
Formal courses Degree programs Graduate certificate program Guide to web resources Collaborative work on educational modules
Formal Courses Undergraduate courses
I371 Chemical Informatics (1 cr. hour) I372 Molecular Modeling (2 cr. hours)
Introductory graduate courses I571 Chemical Information Technology I572 Computational Chemistry and Molecular Modeling I573 Programming for Science Informatics I617 Informatics in Life Sciences and Chemistry (core PhD
course for non-majors) Seminars
I533 Chemical Informatics Seminar I647/I657 Advanced Chemical Informatics Seminar I-II
Cheminformatics Seminar
I533 Seminar in Chemical Informatics Spring 2006 Topic: Molecular Informatics, the
Data Grid, and an Introduction to eScience http://www.indiana.edu/~cheminfo/I533/533home.html
I647 & I657 Advanced Chemical Informatics Seminars I-II
Topics vary yearly and include: representation of chemical compounds representation of chemical reactions chemical data, databases and data sources searching chemical structures calculation of physical and chemical data (molecular mechanics
and quantum mechanics) calculation of structure descriptors methods for chemical data analysis integration of cheminformatics and bioinformatics
Fall 2006 topic: Bridging Bioinformatics and Chemical Informatics http://www.indiana.edu/~cheminfo/I647/647home.html
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 Includes a 6-hour capstone/research project
Unique MS Program at IUPUI
Laboratory Informatics at IUPUI Instrumentation and data interfacing Laboratory notebooks Laboratory Information Management Systems
(LIMS)
Degree Programs: PhD in Informatics
Began in August 2005 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.
Concentration Areas for the PhD in Informatics
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
Other Educational Activities
Experiments with teleconferencing as a distance education tool I571 as CIC CourseShare offering
Distributed Drug Discovery database for organic chemistry laboratory course at IUPUI
Graduate Certificate in Chemical Informatics
Graduate Certificate in Chemical Informatics
Requirements: 4 courses; each 3 cr. hours I571 Chemical Information Technology I572 Computational Chemistry and
Molecular Modeling I573 Programming for Science Informatics I553 Independent Study in Chemical
Informatics Available to on-site IUB/IUPUI and Distance
Education students
General Cheminformatics Resources
http://www.chembiogrid.org/related/index.html Academic Programs Chemistry Databases on the Web Professional Societies and Groups Companies and Independent Institutions Publications and Conferences Data Standards and Standards Groups Molecular Visualization Tools and Sites Web Services Technology Resources Other Guides to Cheminformatics Resources
Training Modules for Chemical Informatics Instruction
Mesa Analytics Cheminformatics Virtual Classroom
http://www.chemvc.com/
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Software/DBs Used in the Program
Company Products and/or (Target Area)ArrgusLab (Molecular modeling)Digital Chemistry (formerly, BCI) Toolkit (Clustering)Cambridge Cryst Data Center 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 GEOFFREY C. FOX SANTIAGO SCHNELL DAVID J. WILD DIMITRIS AGRAFIOTIS (adjunct) JOHN M. BARNARD (adjunct) DONALD B. BOYD (affiliated) ROBERT D. CLARK (adjunct) DAVID E. CLEMMER (adjunct) CHARLES H. DAVIS (affiliated) THOMPSON N. DOMAN (adjunct) KEVIN E. GILBERT (affiliated) GARY M. HIEFTJE (adjunct) JOHN C. HUFFMAN (adjunct) PETER J. ORTOLEVA (adjunct) GARY D. WIGGINS (adjunct) FAMING ZHANG (affiliated)
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.)
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)
Complementary programs in IU’s School of Library and Information Science (SLIS)
Introducing Graduate Students to Cheminformatics Research
I571, I572, and seminar projects Research rotations of PhD students RA assignments