Educational Opportunities in Cheminformatics at IU Gary Wiggins

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

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

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

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 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

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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 CenterCambridge 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

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 IUs 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