1. From Chemical Information to Cheminformatics: Graduate Programs at Indiana University Gary Wiggins School of Informatics wiggins@indiana.edu May 21, 2007

2. Abstract Indiana University has offered a program leading to a specialist certificate in chemical information since 1969. The certificate is taken in conjunction with either the Master of Library Science or the Master of Information Science programs in the School of Library and Information Science. More recent are the graduate degree programs and certificate offered through the School of Informatics. Those include the MS in Chemical Informatics, the PhD in Informatics (cheminformatics track), and the Graduate Certificate in Cheminformatics (a distance education program). The programs will be compared and contrasted with regard to the subject matter, pre-requisites for students, potential jobs after graduation, and techniques of instruction. Indiana University has offered a program leading to a specialist certificate in chemical information since 1969. The certificate is taken in conjunction with either the Master of Library Science or the Master of Information Science programs in the School of Library and Information Science. More recent are the graduate degree programs and certificate offered through the School of Informatics. Those include the MS in Chemical Informatics, the PhD in Informatics (cheminformatics track), and the Graduate Certificate in Cheminformatics (a distance education program). The programs will be compared and contrasted with regard to the subject matter, pre-requisites for students, potential jobs after graduation, and techniques of instruction.

3. Overview SLIS Degrees SLIS Degrees Informatics Degrees Informatics Degrees Formal Courses in Informatics Formal Courses in Informatics Financial Aid Financial Aid Jobs Jobs

4. SLIS Degrees School of Library and Information Science School of Library and Information Science –http://www.slis.indiana.edu/ http://www.slis.indiana.edu/ –Offers a range of degrees: MLS, MIS, and PhD –Many joint masters degree programs –Several areas of specialization within masters degree programs

5. Chemical Information Specialist: MIS Degree 42 semester-hour degree 42 semester-hour degree 21 hours of required courses including a programming requirement 21 hours of required courses including a programming requirement Additional required courses: Additional required courses: –S533 Online searching –S523 Science and Technology Information –I571 Chemical Information Technology Candidates must have at least the equivalent of a bachelor's degree in chemistry. Candidates must have at least the equivalent of a bachelor's degree in chemistry. http://www.slis.indiana.edu/degrees/joint/cheminfo _mis.html http://www.slis.indiana.edu/degrees/joint/cheminfo _mis.html http://www.slis.indiana.edu/degrees/joint/cheminfo _mis.html http://www.slis.indiana.edu/degrees/joint/cheminfo _mis.html

6. Chemical Information Specialist: MLS Degree 36 semester-hour degree 36 semester-hour degree Also requires: Also requires: –S533 Online searching –S523 Science and Technology Information –I571 Chemical Information Technology Candidates must have at least the equivalent of a bachelor's degree in chemistry. Candidates must have at least the equivalent of a bachelor's degree in chemistry. http://www.slis.indiana.edu/degrees/joint/c heminfo.html http://www.slis.indiana.edu/degrees/joint/c heminfo.html http://www.slis.indiana.edu/degrees/joint/c heminfo.html http://www.slis.indiana.edu/degrees/joint/c heminfo.html

7. Informatics MS Degree Programs http://www.informatics.indiana.edu http://www.informatics.indiana.edu http://www.informatics.indiana.edu MS degree: 36 semester hours MS degree: 36 semester hours –Includes a 6-hour capstone/research project –IUB: Bioinformatics, Cheminformatics, Human- Computer Interaction Design –IUPUI: also, New Media, Health Informatics, Laboratory Informatics

8. MS in Cheminformatics http://cheminfo.informatics.indiana.edu http://cheminfo.informatics.indiana.edu http://cheminfo.informatics.indiana.edu Sound knowledge of chemistry and excellent facility in computer science Sound knowledge of chemistry and excellent facility in computer science –Students with CS background should have the chemistry knowledge covered in an undergraduate minor in chemistry. –Students with a Chemistry background should have the knowledge covered in an undergraduate minor in computer science.

9. Unique MS Program at IUPUI Laboratory Informatics at IUPUI Laboratory Informatics at IUPUI –Instrumentation and data interfacing –Laboratory notebooks –Laboratory Information Management Systems (LIMS) http://informatics.iupui.edu/academics /laboratory/ http://informatics.iupui.edu/academics /laboratory/ http://informatics.iupui.edu/academics /laboratory/ http://informatics.iupui.edu/academics /laboratory/

10. PhD in Informatics 90 hours of credit for the PhD in Informatics (cheminformatics track) consisting of: 90 hours of credit for the PhD in Informatics (cheminformatics track) consisting of: 27 hours of required informatics courses 27 hours of required informatics courses –I502 Information Management (3 cr.) –Core informatics courses (9 cr.) –Seminars in the cheminformatics track (6 cr.) –Professionalism/Pedagogy course (3 cr.) –Research Rotations (6 cr.) 12 hours in theory or methodology courses (or credits from an MS degree) 12 hours in theory or methodology courses (or credits from an MS degree) 21 hours of electives (or credits from an MS degree) 21 hours of electives (or credits from an MS degree) 30 hours of dissertation research 30 hours of dissertation research

11. Concentration Areas for the PhD in Informatics Bioinformatics Bioinformatics Cheminformatics Cheminformatics Health informatics Health informatics Human-computer interaction Human-computer interaction Social and organizational informatics Social and organizational informatics Complex systems, networks, modeling and simulation Complex systems, networks, modeling and simulation Security Security Music informatics Music informatics New media (IUPUI) New media (IUPUI)

12. Formal Cheminformatics Graduate Courses Introductory graduate courses 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, etc. Seminars, etc. –I533 Chemical Informatics Seminar –I647/I657 Advanced Chemical Informatics Seminars –I553 Independent Study in Chemical Informatics

13. I647 & I657 Advanced Chemical Informatics Seminars I-II Topics vary yearly and include: Topics vary yearly and include: –representation of chemical compounds –representation of chemical reactions –chemical data, databases, and data sources –searching chemical structures –calculation of structure descriptors –methods for chemical data analysis Molecular Informatics, the Data Grid, and an Introduction to eScience Molecular Informatics, the Data Grid, and an Introduction to eScience Bridging Bioinformatics and Chemical Informatics Bridging Bioinformatics and Chemical Informatics

14. Graduate Certificate in Chemical Informatics Requirements: 4 courses; each 3 cr. hours 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 For on-site IUB and Distance Education students For on-site IUB and Distance Education students DE Students pay in-state fees! DE Students pay in-state fees!

15. Cheminformatics Enrollment Data, 2005/2007 (NIH Grant) Currently have 4 PhD, 6 MS students Currently have 4 PhD, 6 MS students 99 grad students have taken at least one cheminformatics course since Aug 2005. 99 grad students have taken at least one cheminformatics course since Aug 2005. 39 of the grads (40 percent) accessed the courses through distance education (DE). 39 of the grads (40 percent) accessed the courses through distance education (DE). –CIC CourseShare –Use Macromedia Breeze and phone for DE

16. Why IU for Chemical Informatics/Library or Information Science? Outstanding faculty Outstanding faculty Significant research activities (CICC) Significant research activities (CICC) –http://www.chembiogrid.org http://www.chembiogrid.org Excellent computer facilities and infrastructure Excellent computer facilities and infrastructure Close proximity to: Close proximity to: –major pharmaceutical companies (Lilly, Abbott) –chemical informatics companies (Tripos, LeadScope, Chemical Abstracts Service) Outstanding chemistry library Outstanding chemistry library

17. Fellowships and Financial Support: Informatics PhD students fully supported PhD students fully supported –Inforrmatics PhD fellowships: $30,000 Lilly Fellowship in Informatics for outstanding student in bioinformatics, chemical informatics, or complex systems $30,000 Lilly Fellowship in Informatics for outstanding student in bioinformatics, chemical informatics, or complex systems $30,000 Elsevier MDL Excellence in Informatics Fellowship for incoming PhD student in discovery sciences, concentration in cheminformatics $30,000 Elsevier MDL Excellence in Informatics Fellowship for incoming PhD student in discovery sciences, concentration in cheminformatics Some aid for MS students Some aid for MS students

18. SLIS Financial Aid Charles A. and Charles H. Davis Fellowship in Scientific Information Charles A. and Charles H. Davis Fellowship in Scientific Information –$4,000 annual award to assist graduate students in the study of scientific information Fee scholarship packages with hourly positions Fee scholarship packages with hourly positions –include 24-27 credit hours of tuition remission (excluding university fees of about $25 per hour) –hourly positions of 15 hours a week at $9.00 an hour: job in the IU Chemistry Library

19. Cheminformatics Resources Web Guide http://www.chembiogrid.org/related/index.html http://www.chembiogrid.org/related/index.html 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

20. Jobs SLIS Alumni Jobs SLIS Alumni Jobs –http://www.slis.indiana.edu/alumni/ http://www.slis.indiana.edu/alumni/ Informatics and SLIS Chem Grads Informatics and SLIS Chem Grads –http://www.indiana.edu/~cheminfo/infor matics/mls_mis_grads1.html http://www.indiana.edu/~cheminfo/infor matics/mls_mis_grads1.htmlhttp://www.indiana.edu/~cheminfo/infor matics/mls_mis_grads1.html Laboratory Informatics Laboratory Informatics –http://www.limsfinder.com/community/jo bboard.php http://www.limsfinder.com/community/jo bboard.phphttp://www.limsfinder.com/community/jo bboard.php

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