From Chemical From Chemical Information to Information to

Cheminformatics: Cheminformatics: Graduate Programs at Graduate Programs at

Indiana UniversityIndiana University

Gary WigginsGary WigginsSchool of InformaticsSchool of Informaticswiggins@indiana.eduwiggins@indiana.edu

May 21, 2007May 21, 2007

AbstractAbstract

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

OverviewOverview

SLIS DegreesSLIS Degrees Informatics DegreesInformatics Degrees Formal Courses in InformaticsFormal Courses in Informatics Financial AidFinancial Aid JobsJobs

SLIS DegreesSLIS Degrees

School of Library and Information School of Library and Information ScienceScience– http://www.slis.indiana.edu/http://www.slis.indiana.edu/– Offers a range of degrees: MLS, MIS, Offers a range of degrees: MLS, MIS,

and PhDand PhD– Many joint master’s degree programsMany joint master’s degree programs– Several areas of specialization within Several areas of specialization within

master’s degree programsmaster’s degree programs

Chemical Information Chemical Information Specialist: MIS DegreeSpecialist: MIS Degree 42 semester-hour degree42 semester-hour degree 21 hours of required courses including a 21 hours of required courses including a

programming requirementprogramming requirement Additional required courses:Additional required courses:

– S533 Online searchingS533 Online searching– S523 Science and Technology InformationS523 Science and Technology Information– I571 Chemical Information TechnologyI571 Chemical Information Technology

Candidates must have at least the equivalent Candidates must have at least the equivalent of a bachelor's degree in chemistry.of a bachelor's degree in chemistry.

http://www.slis.indiana.edu/degrees/joint/http://www.slis.indiana.edu/degrees/joint/cheminfo_mis.htmlcheminfo_mis.html

Chemical Information Chemical Information Specialist: MLS DegreeSpecialist: MLS Degree 36 semester-hour degree36 semester-hour degree Also requires:Also requires:

– S533 Online searchingS533 Online searching– S523 Science and Technology InformationS523 Science and Technology Information– I571 Chemical Information TechnologyI571 Chemical Information Technology

Candidates must have at least the Candidates must have at least the equivalent of a bachelor's degree in equivalent of a bachelor's degree in chemistry.chemistry.

http://www.slis.indiana.edu/degrees/http://www.slis.indiana.edu/degrees/joint/cheminfo.html joint/cheminfo.html

Informatics MS Degree Informatics MS Degree ProgramsPrograms http://www.informatics.indiana.edu http://www.informatics.indiana.edu MS degree: 36 semester hoursMS degree: 36 semester hours

– Includes a 6-hour capstone/research Includes a 6-hour capstone/research project project

– IUB: Bioinformatics, Cheminformatics, IUB: Bioinformatics, Cheminformatics, Human-Computer Interaction DesignHuman-Computer Interaction Design

– IUPUI: also, New Media, Health Informatics, IUPUI: also, New Media, Health Informatics, Laboratory InformaticsLaboratory Informatics

MS in CheminformaticsMS in Cheminformatics

http://cheminfo.informatics.indiana.eduhttp://cheminfo.informatics.indiana.edu Sound knowledge of chemistry and Sound knowledge of chemistry and

excellent facility in computer scienceexcellent facility in computer science– Students with CS background should Students with CS background should

have the chemistry knowledge covered have the chemistry knowledge covered in an undergraduate minor in chemistry.in an undergraduate minor in chemistry.

– Students with a Chemistry background Students with a Chemistry background should have the knowledge covered in should have the knowledge covered in an undergraduate minor in computer an undergraduate minor in computer science. science.

Unique MS Program at Unique MS Program at IUPUIIUPUI Laboratory Informatics at IUPUILaboratory Informatics at IUPUI

– Instrumentation and data interfacingInstrumentation and data interfacing– Laboratory notebooksLaboratory notebooks– Laboratory Information Management Laboratory Information Management

Systems (LIMS)Systems (LIMS) http://informatics.iupui.edu/http://informatics.iupui.edu/

academics/laboratory/ academics/laboratory/

PhD in InformaticsPhD in Informatics

90 hours of credit for the PhD in Informatics 90 hours of credit for the PhD in Informatics (cheminformatics track) consisting of:(cheminformatics track) consisting of:

27 hours of required informatics courses27 hours of required informatics courses– I502 Information Management (3 cr.)I502 Information Management (3 cr.)– Core informatics courses (9 cr.)Core informatics courses (9 cr.)– Seminars in the cheminformatics track (6 cr.)Seminars in the cheminformatics track (6 cr.)– Professionalism/Pedagogy course (3 cr.)Professionalism/Pedagogy course (3 cr.)– Research Rotations (6 cr.)Research Rotations (6 cr.)

12 hours in theory or methodology courses (or 12 hours in theory or methodology courses (or credits from an MS degree)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 research30 hours of dissertation research

Concentration Areas Concentration Areas for the PhD in for the PhD in InformaticsInformatics BioinformaticsBioinformatics CheminformaticsCheminformatics Health informaticsHealth informatics Human-computer interactionHuman-computer interaction Social and organizational informaticsSocial and organizational informatics Complex systems, networks, modeling and Complex systems, networks, modeling and

simulationsimulation SecuritySecurity Music informaticsMusic informatics New media (IUPUI)New media (IUPUI)

Formal Formal Cheminformatics Cheminformatics Graduate CoursesGraduate Courses Introductory graduate coursesIntroductory graduate courses

– I571 Chemical Information TechnologyI571 Chemical Information Technology– I572 Computational Chemistry and Molecular I572 Computational Chemistry and Molecular

ModelingModeling– I573 Programming for Science InformaticsI573 Programming for Science Informatics– I617 Informatics in Life Sciences and Chemistry I617 Informatics in Life Sciences and Chemistry

(core PhD course for non-majors)(core PhD course for non-majors) Seminars, etc.Seminars, etc.

– I533 Chemical Informatics SeminarI533 Chemical Informatics Seminar– I647/I657 Advanced Chemical Informatics SeminarsI647/I657 Advanced Chemical Informatics Seminars– I553 Independent Study in Chemical InformaticsI553 Independent Study in Chemical Informatics

I647 & I657 Advanced I647 & I657 Advanced Chemical Informatics Chemical Informatics Seminars I-IISeminars I-II

Topics vary yearly and include: Topics vary yearly and include: – representation of chemical compoundsrepresentation of chemical compounds– representation of chemical reactionsrepresentation of chemical reactions– chemical data, databases, and data sourceschemical data, databases, and data sources– searching chemical structuressearching chemical structures– calculation of structure descriptorscalculation of structure descriptors– methods for chemical data analysismethods for chemical data analysis

““Molecular Informatics, the Data Grid, and an Molecular Informatics, the Data Grid, and an Introduction to eScience”Introduction to eScience”

““Bridging Bioinformatics and Chemical Informatics”Bridging Bioinformatics and Chemical Informatics”

Graduate Certificate in Graduate Certificate in Chemical Informatics Chemical Informatics Requirements: 4 courses; each 3 cr. hoursRequirements: 4 courses; each 3 cr. hours

– I571 Chemical Information TechnologyI571 Chemical Information Technology– I572 Computational Chemistry and I572 Computational Chemistry and

Molecular Modeling Molecular Modeling – I573 Programming for Science Informatics I573 Programming for Science Informatics – I553 Independent Study in Chemical I553 Independent Study in Chemical

InformaticsInformatics For on-site IUB and Distance Education For on-site IUB and Distance Education

studentsstudents DE Students pay in-state fees!DE Students pay in-state fees!

Cheminformatics Cheminformatics Enrollment Data, Enrollment Data, 2005/2007 (NIH Grant)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 99 grad students have taken at least one

cheminformatics course since Aug 2005.cheminformatics course since Aug 2005. 39 of the grads (40 percent) accessed the 39 of the grads (40 percent) accessed the

courses through distance education (DE).courses through distance education (DE).– CIC CourseShareCIC CourseShare– Use Macromedia Breeze and phone for DEUse Macromedia Breeze and phone for DE

Why IU for Chemical Why IU for Chemical Informatics/Library or Informatics/Library or Information Science?Information Science?

Outstanding facultyOutstanding faculty Significant research activities (CICC)Significant research activities (CICC)

– http://www.chembiogrid.org http://www.chembiogrid.org Excellent computer facilities and Excellent computer facilities and

infrastructureinfrastructure Close proximity to: Close proximity to:

– major pharmaceutical companies (Lilly, Abbott)major pharmaceutical companies (Lilly, Abbott)– chemical informatics companies (Tripos, chemical informatics companies (Tripos,

LeadScope, Chemical Abstracts Service)LeadScope, Chemical Abstracts Service) Outstanding chemistry libraryOutstanding chemistry library

Fellowships and Fellowships and Financial Support: Financial Support: InformaticsInformatics PhD students fully supportedPhD students fully supported

– Inforrmatics PhD fellowships:Inforrmatics PhD fellowships: $30,000 Lilly Fellowship in Informatics for $30,000 Lilly Fellowship in Informatics for

outstanding student in bioinformatics, outstanding student in bioinformatics, chemical informatics, or complex chemical informatics, or complex systemssystems

$30,000 Elsevier MDL Excellence in $30,000 Elsevier MDL Excellence in Informatics Fellowship for incoming PhD Informatics Fellowship for incoming PhD student in discovery sciences, student in discovery sciences, concentration in cheminformaticsconcentration in cheminformatics

Some aid for MS studentsSome aid for MS students

SLIS Financial AidSLIS Financial Aid

Charles A. and Charles H. Davis Charles A. and Charles H. Davis Fellowship in Scientific InformationFellowship in Scientific Information– $4,000 annual award to assist graduate $4,000 annual award to assist graduate

students in the study of scientific informationstudents in the study of scientific information Fee scholarship packages with hourly Fee scholarship packages with hourly

positionspositions– include 24-27 credit hours of tuition include 24-27 credit hours of tuition

remission (excluding university fees of about remission (excluding university fees of about $25 per hour)$25 per hour)

– hourly positions of 15 hours a week at $9.00 hourly positions of 15 hours a week at $9.00 an hour: job in the IU Chemistry Library an hour: job in the IU Chemistry Library

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

– Academic ProgramsAcademic Programs– Chemistry Databases on the WebChemistry Databases on the Web– Professional Societies and GroupsProfessional Societies and Groups– Companies and Independent InstitutionsCompanies and Independent Institutions– Publications and ConferencesPublications and Conferences– Data Standards and Standards GroupsData Standards and Standards Groups– Molecular Visualization Tools and SitesMolecular Visualization Tools and Sites– Web Services Technology ResourcesWeb Services Technology Resources– Other Guides to Cheminformatics ResourcesOther Guides to Cheminformatics Resources

JobsJobs

SLIS Alumni JobsSLIS Alumni Jobs– http://www.slis.indiana.edu/alumni/ http://www.slis.indiana.edu/alumni/

Informatics and SLIS Chem GradsInformatics and SLIS Chem Grads– http://www.indiana.edu/~cheminfo/http://www.indiana.edu/~cheminfo/

informatics/mls_mis_grads1.html informatics/mls_mis_grads1.html Laboratory InformaticsLaboratory Informatics

– http://www.limsfinder.com/http://www.limsfinder.com/community/jobboard.php community/jobboard.php

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