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

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

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 http://pubchem.ncbi.nlm.nih.gov/

PubChem—Current Status Number of depositing or cooperating organizations 25 Bioassays deposited 177 Bioassay test results 3,158,669 Substances deposited 7,848,390 Unique Substances 5,269,228

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

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

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

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.)

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

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

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

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

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