1. Chemical Informatics and Cyberinfrastructure Collaboratory
An NIH-Funded Exploratory Center for Cheminformatics Research Project
of the
IU School of Informatics
and
Pervasive Technology Laboratories

2. Personnel Geoffrey Fox, Principal Investigator Mu-Hyun (Mookie) Baik
Randall Bramley
Dennis Gannon
Marlon Pierce
Beth Plale
Gary Wiggins
David J. Wild
Plus 17 other IUB/IUPUI people and 15 external advisors

3. PubChem
PubChem, part of the NIH Roadmap plan under the Molecular Libraries and Imaging Initiative
Several million compounds already in the database
To be linked to assay data from High Throughput Screening analyses

4. PubChem—Current Status
Number of depositing or cooperating organizations
Bioassays deposited
Bioassay test results ,158,669
Substances deposited ,848,390
Unique Substances ,269,228

5. Exploratory Centers Six ECCRs selected in this round:
Fox, Geoffrey Chemical Informatics Cyberinfrastructure
Tropsha, Alexander Carolina Exploratory Center for Chemoinformatics Research
Shedden, Kerby MACE-Michigan Alliance for Cheminformatic Exploration
Hughes-Oliver, Jacqueline Comparative and Web-Enabled Virtual Screening
Breneman, Curtis M Establishment of the RPI Exploratory Center for Cheminformatics
Clemons, Paul A General Data-analysis Tools to Relate Chemical Diversity to Biological Outcomes
Full Cheminformatics Center grant possible in two years

6. Cheminformatics Education at IU
School of Informatics degree programs
BS, MS, PhD
Certificate in Chemical Informatics

7. Degree Programs BS degree MS degree: 36 semester hours
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

8. 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.)

9. PhD in Informatics Began in August 2005 Tracks: Under development:
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

10. Graduate Enrollment: Chem-, Laboratory, Bio-, Health InformaticsMS
Chem
Lab
Bio
Health
IUB 3 38
IUPUI 6 15 34 36
TOTAL 9 72
PhD 1 5 2 8

11. Graduate Certificate in Chemical Informatics
Requirements: 4 courses
I571 Chemical Information Technology (3 cr. hrs.)
I572 Computational Chemistry and Molecular Modeling (3 cr. hrs.)
I590 Programming for Science Informatics (3 cr. hrs.)
I553 Independent Study in Chemical Informatics (3 cr. hrs.)
Available to on-site IUB/IUPUI and Distance Education students

12. 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 & GOLD
CambridgeSoft ChemDraw Ultra
Chemical Abstracts Service SciFinder Scholar
Chemaxon Marvin (and other software)
Daylight Chemical Info System Toolkit
FIZ Karlsruhe Inorganic Crystal Structure DB
IO-Informatics Sentient
MDLCrossFire Beilstein and Gmelin
OpenEye Toolkit (and other software)
Sage Informatics ChemTK
Serena Software PCMODEL
Spotfire DecisionSite
STN International STN Express with Discover (Anal Ed)
Wavefunction Spartan

13. Future Educational Initiatives
Refinement and enhancement of the curriculum
New seminar courses in chemical informatics
Training modules for cheminformatics instruction
More distance education offerings
Web guide for essential cheminformatics resources
Graduate research