Education of Chemistry Librarians and Chemical Information Specialists in the Age of Informatics Charles Davis and Gary Wiggins Indiana University

Survey on CHMINF-L, March 1999 b Approximately 1,000 recipients Many not information specialists or librariansMany not information specialists or librarians b 71 responses b Most replied by b None chose to be anonymous

Undergraduate Majors b b Chemistry joint degrees = 50 b b Biology/Biochemistry 7 b b Chemical Engineering 3 b b Other10

Undergraduate Minors b b English 3 b b Other1 each Comparative Literature French/Political Science Mathematics Microbiology Physics Technical Writing Zoology

Undergraduate Degrees b b ACS Accredited Degrees25 b b Non-accredited10 (8 BA, 2 BS) b b Non-U.S. degrees10 b b No response 5

Master’s Degrees b b Chemistry17 b b MLS45 b b Other 1 each Natural Sciences Translator – MBA Environmental Studies Physics (with MLS) b b None17

Ph.D. Degrees b b Chemistry16 b b Biochemistry 2 b b Chemical Engineering 2 b b None51

Employment b b Academic33 b b Industry27 b b Government 3 b b CAS, Non-profit (2), Private sector, Self- employed, Retired, Library contractor (unemployed) (1 each unless noted)

Reasons for Entering Chemical Information Field b b Genuine Enjoyment and Interest in the Field per se 20 b b Wanted to Use Chemistry/Science Background 19 b b Alternative to Laboratory Work 18 b b Library Work Appealing/Interesting 14

Reasons for Entering Chemical Information Field b b Influenced by Employer 8 b b Application of Computer Aptitude/ Skills 4 b b More Career Opportunities 4 b b Experience in Publishing/ Database Work 4

Reasons for Entering Chemical Information Field b b Literature Searching in School 2 b b Poor Job Market for Bench/ Research Chemists 2 b b Research in Chemical Information 2 b b Alternative to Research 1 b b Consulting/ Entrepreneurial Opportunity 1

Reasons for Entering Chemical Information Field b b Interaction With Other People 1 b b Realized Impact of CIS on Research 1 b b Remuneration 1 b b Suited Temperament Better 1

Computational Chemistry, Molecular Biology, Bioinformatics Units b b Industry16(7 joint) b b Academic 6(2 joint) b b Other 2

(Chemical) Informatics: What is it? b Web of Science (1987-): “I” word 1195 as of 6/20/99as of 6/20/99 b WoS: “bioinformatics” 243 b WoS:“cheminformatics,” etc. 10 b CHMINF-L (5/91-): “informatics” 76 b SciFinder Scholar (1987-) references (1967-)2179 references (1967-) 207,809 refs for “informatics”!!!207,809 refs for “informatics”!!!

A CAPLUS Entry for Chemoinformatics Chemoinformatics: what is it and how does it impact drug discovery. Brown, Frank K. R. W. Johnson Pharmaceutical Research Institute, Raritan, NJ, USA. Annu. Rep. Med. Chem. (1998), CODEN: ARMCBI ISSN: Journal; General Review written in English. CAN 130: AN 1998: CAPLUS Abstract A review with 18 refs. (c) 1998 Academic Press. Indexing -- Section 1-0 (Pharmacology) Section cross-reference(s): 20 Drug design (chemoinformatics: what is it and how does it impact drug discovery) (chemoinformatics: what is it and how does it impact drug discovery) Information systems (chemoinformatics; chemoinformatics: what is it and how does it impact drug discovery) (chemoinformatics; chemoinformatics: what is it and how does it impact drug discovery) Supplementary Terms drug discovery chemoinformatics review

Selections from Most Recent CAPLUS References Zielesny, A.; Jilge, W. Development of a web-based chemical information workspace at Bayer: review and perspectives for R&D. Proc. Int. Chem. Inf. Conf. (1998), CODEN: 67SSAV AN 1999: CAPLUS Roussis, Stilianos G. Exhaustive determination of hydrocarbon compound type distributions by high resolution mass spectrometry. Rapid Commun. Mass Spectrom. (1999), 13(11), CODEN: RCMSEF ISSN: AN 1999: CAPLUS Toulhoat, Herve. Usage of the inter(tra)net for molecular modelling: from fantasy to reality. Proc. Int. Chem. Inf. Conf. (1998), CODEN: 67SSAV AN 1999: CAPLUS

Major Topics in Chemical Informatics b Productivity applications: Web-based chemical information workspaceWeb-based chemical information workspace b Informatics techniques: Sequential comparisons and Z-series distributionsSequential comparisons and Z-series distributions b Simulation: Molecular modelingMolecular modeling

Productivity Applications b Integrated Chemical Information Systems b LIMS (Laboratory Information Management Systems) b Facilitate the collection/storage of and access to essential information

Informatics Techniques b Computational Chemistry b Analysis and correlation of data from massive databanks b Artificial Intelligence b Neural Networks b Combinatorial Chemistry

Simulation b Molecular Simulation b Construction of models of molecular or electronic structures and their use to visualize, explain and predict the behavior of chemicals, materials, or biological compounds b Classical mechanics force fields, minimization algorithms, dynamics/simulated annealing, etc.

Efforts to Create a Chemical Informatics Program at IU b June 1994: Discussion with John Barnard at 1st NCIS b : Visits to IU by John Barnard b September 1996: Survey of pharmaceutical/chemical companies and chemical informatics companies b September 1997: Formation of first Informatics Committee at IU

1996 Survey of Interest b Proposed Chem Informatics Programs: several alternatives for degree programsseveral alternatives for degree programs possibility of distance educationpossibility of distance education multidisciplinary industry/academic research cooperationmultidisciplinary industry/academic research cooperation b Result: Significant interest from both chemical and chemical informatics companiesSignificant interest from both chemical and chemical informatics companies

Proposed Courses: School of Informatics Undergrad Degree b 9 core courses in Informatics b 9 additional hours within or outside the school b 15 hours of Informatics courses taken from a department/school outside the School of Informatics b

Representative Core Courses b Information infrastructure b Information representation b Mathematical foundations b Social informatics b Organizational informatics b Human Computer Interaction b Dist’d Systems & Collaborative Comput.

Existing Graduate Program b Joint MLS/MIS Chemical Information Specialist Program b In existence since 1969 b Requires bachelor’s degree in chemistry b Must take 3 existing one-hour chemical information courses

Proposed Master of Science Graduate Programs b Health Informatics b Bioinformatics b Chemical Informatics b Human Computer Interaction

Proposed Graduate Courses b Introduction to Informatics b Information Management b Chemical Information Technology b Chemical Informatics Techniques and Methods b Seminar in Chemical Informatics b Applied Molecular Modeling

Timeline b June 1999 Approval of the Board of Trustees b 1999/2000 Approval of the Indiana Higher Education Commission b 1999/2000 Course development NSF Combined Research-Curriculum Development Program ProposalNSF Combined Research-Curriculum Development Program Proposal b Fall 2000 First courses offered

Will it happen??? b As the atom that lost an electron said to another atom: I’m positive!