Education of Chemistry Librarians Education of Chemistry Librarians

and Chemical Information and Chemical Information Specialists in the Age of InformaticsSpecialists in the Age of Informatics

Charles DavisCharles Davis

andand

Gary WigginsGary Wiggins

Indiana UniversityIndiana University

Survey on CHMINF-L, March Survey on CHMINF-L, March 19991999

Approximately 1,000 recipientsApproximately 1,000 recipients• Many not information specialists or Many not information specialists or

librarianslibrarians 71 responses71 responses Most replied by e-mailMost replied by e-mail None chose to be anonymousNone chose to be anonymous

Undergraduate MajorsUndergraduate Majors

Chemistry45 + 5 joint degrees = 50

Biology/Biochemistry 7 Chemical Engineering 3 Other 10

Undergraduate Minors

English 3 Other 1 each

• Comparative Literature • French/Political Science • Mathematics• Microbiology• Physics• Technical Writing• Zoology

Undergraduate DegreesUndergraduate Degrees

ACS Accredited Degrees 25 Non-accredited 10

(8 BA, 2 BS) Non-U.S. degrees 10 No response 5

Master’s DegreesMaster’s Degrees

Chemistry 17 MLS 45 Other 1 each

• Natural Sciences • Translator – MBA• Environmental Studies• Physics (with MLS)

None 17

Ph.D. DegreesPh.D. Degrees

Chemistry 16 Biochemistry 2 Chemical Engineering 2 None 51

EmploymentEmployment

Academic 33 Industry 27 Government 3 CAS, Non-profit (2), Private sector, Self-

employed, Retired, Library contractor (unemployed) (1 each unless noted)

Reasons for Entering Chemical Reasons for Entering Chemical Information FieldInformation Field

Genuine Enjoyment and Interest in the Field per se 20

Wanted to Use Chemistry/Science Background 19

Alternative to Laboratory Work 18 Library Work Appealing/Interesting 14

Reasons for Entering Chemical Reasons for Entering Chemical Information FieldInformation Field

Influenced by Employer 8 Application of Computer Aptitude/

Skills 4

More Career Opportunities 4 Experience in Publishing/ Database

Work 4

Reasons for Entering Chemical Reasons for Entering Chemical Information FieldInformation Field

Literature Searching in School 2 Poor Job Market for Bench/

Research Chemists 2 Research in Chemical Information 2 Alternative to Research 1 Consulting/

Entrepreneurial Opportunity 1

Reasons for Entering Chemical Reasons for Entering Chemical Information FieldInformation Field

Interaction With Other People 1 Realized Impact of CIS on Research 1 Remuneration 1 Suited Temperament Better

1

Computational Chemistry, Molecular Computational Chemistry, Molecular Biology, Bioinformatics UnitsBiology, Bioinformatics Units

Industry 16 (7 joint) Academic 6 (2 joint) Other 2

(Chemical) Informatics: (Chemical) Informatics: What is it?What is it?

Web of Science (1987-): “I” word Web of Science (1987-): “I” word 11951195 • as of 6/20/99as of 6/20/99

WoS: “bioinformatics” 243WoS: “bioinformatics” 243 WoS:“cheminformatics,” etc. 10WoS:“cheminformatics,” etc. 10 CHMINF-L (5/91-): “informatics”CHMINF-L (5/91-): “informatics” 76 76 SciFinder Scholar (1987-) SciFinder Scholar (1987-) 11971197

• 2179 references (1967-)2179 references (1967-)• 207,809 refs for “informatics”!!!207,809 refs for “informatics”!!!

A CAPLUS Entry for A CAPLUS Entry for ChemoinformaticsChemoinformatics

Chemoinformatics: what is it and how does it impact drug discovery.Chemoinformatics: what is it and how does it impact drug discovery. Brown, Frank K. Brown, Frank K. R. W. Johnson Pharmaceutical Research Institute, Raritan, NJ, USA. Annu. Rep. Med. R. W. Johnson Pharmaceutical Research Institute, Raritan, NJ, USA. Annu. Rep. Med. Chem. (1998), 33 375-384. CODEN: ARMCBI ISSN: 0065-7743. Journal; General Chem. (1998), 33 375-384. CODEN: ARMCBI ISSN: 0065-7743. Journal; General Review written in English. CAN 130:148151 AN 1998:803316 CAPLUS Review written in English. CAN 130:148151 AN 1998:803316 CAPLUS

Abstract Abstract A review with 18 refs. (c) 1998 Academic Press. A review with 18 refs. (c) 1998 Academic Press.

Indexing -- Indexing -- Section 1-0 (Pharmacology) Section cross-reference(s): 20 Section 1-0 (Pharmacology) Section cross-reference(s): 20

Drug design 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 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 Supplementary Terms drug discovery chemoinformatics reviewdrug discovery chemoinformatics review

Selections from Most Recent Selections from Most Recent CAPLUS ReferencesCAPLUS References

Zielesny, A.; Jilge, W. Zielesny, A.; Jilge, W. Development of a web-based chemical information Development of a web-based chemical information workspace at Bayer: review and perspectives for R&D.workspace at Bayer: review and perspectives for R&D. Proc. Int. Chem. Proc. Int. Chem. Inf. Conf. (1998), 112-119. CODEN: 67SSAV AN 1999:363096 CAPLUSInf. Conf. (1998), 112-119. CODEN: 67SSAV AN 1999:363096 CAPLUS

Roussis, Stilianos G. Roussis, Stilianos G. Exhaustive determination of hydrocarbon compound type Exhaustive determination of hydrocarbon compound type distributions by high resolution mass spectrometry.distributions by high resolution mass spectrometry. Rapid Commun. Mass Rapid Commun. Mass Spectrom. (1999), 13(11), 1031-1051. CODEN: RCMSEF ISSN:0951-4198. Spectrom. (1999), 13(11), 1031-1051. CODEN: RCMSEF ISSN:0951-4198. AN 1999:373482 CAPLUSAN 1999:373482 CAPLUS

Toulhoat, Herve. Toulhoat, Herve. Usage of the inter(tra)net for molecular modelling: from Usage of the inter(tra)net for molecular modelling: from fantasy to reality.fantasy to reality. Proc. Int. Chem. Inf. Conf. (1998), 62-74. CODEN: Proc. Int. Chem. Inf. Conf. (1998), 62-74. CODEN: 67SSAV AN 1999:363092 CAPLUS67SSAV AN 1999:363092 CAPLUS

Major Topics in Chemical Major Topics in Chemical InformaticsInformatics

Productivity applicationsProductivity applications: : • Web-based chemical information Web-based chemical information

workspaceworkspace Informatics techniquesInformatics techniques: :

• Sequential comparisons and Z-series Sequential comparisons and Z-series distributionsdistributions

SimulationSimulation: : • Molecular modeling Molecular modeling

Productivity ApplicationsProductivity Applications

Integrated Chemical Information Integrated Chemical Information SystemsSystems

LIMS (Laboratory Information LIMS (Laboratory Information Management Systems)Management Systems)

Facilitate the collection/storage of and Facilitate the collection/storage of and access to essential informationaccess to essential information

Informatics TechniquesInformatics Techniques

Computational ChemistryComputational Chemistry Analysis and correlation of data from Analysis and correlation of data from

massive databanksmassive databanks Artificial IntelligenceArtificial Intelligence Neural NetworksNeural Networks Combinatorial Chemistry Combinatorial Chemistry

SimulationSimulation

Molecular SimulationMolecular Simulation Construction of models of molecular or Construction of models of molecular or

electronic structures and their use to electronic structures and their use to visualize, explain and predict the behavior of visualize, explain and predict the behavior of chemicals, materials, or biological chemicals, materials, or biological compoundscompounds

Classical mechanics force fields, Classical mechanics force fields, minimization algorithms, dynamics/simulated minimization algorithms, dynamics/simulated annealing, etc.annealing, etc.

Efforts to Create a Chemical Efforts to Create a Chemical Informatics Program at IUInformatics Program at IU

June 1994: Discussion with John June 1994: Discussion with John Barnard at 1st NCISBarnard at 1st NCIS

1995- : Visits to IU by John Barnard1995- : Visits to IU by John Barnard September 1996: Survey of September 1996: Survey of

pharmaceutical/chemical companies and pharmaceutical/chemical companies and chemical informatics companieschemical informatics companies

September 1997: Formation of first September 1997: Formation of first Informatics Committee at IUInformatics Committee at IU

1996 Survey of Interest1996 Survey of Interest

Proposed Chem Informatics Programs:Proposed Chem Informatics Programs:• several alternatives for degree programsseveral alternatives for degree programs• possibility of distance educationpossibility of distance education• multidisciplinary industry/academic multidisciplinary industry/academic

research cooperationresearch cooperation Result:Result:

• Significant interest from both chemical and Significant interest from both chemical and chemical informatics companieschemical informatics companies

Proposed Courses: School of Proposed Courses: School of Informatics Undergrad DegreeInformatics Undergrad Degree

9 core courses in Informatics9 core courses in Informatics 9 additional hours within or outside the 9 additional hours within or outside the

schoolschool 15 hours of Informatics courses taken 15 hours of Informatics courses taken

from a department/school outside the from a department/school outside the School of InformaticsSchool of Informatics

http://informatics.indiana.eduhttp://informatics.indiana.edu

Representative Core CoursesRepresentative Core Courses

Information infrastructureInformation infrastructure Information representationInformation representation Mathematical foundationsMathematical foundations Social informaticsSocial informatics Organizational informaticsOrganizational informatics Human Computer InteractionHuman Computer Interaction Dist’d Systems & Collaborative Comput.Dist’d Systems & Collaborative Comput.

Existing Graduate ProgramExisting Graduate Program

Joint MLS/MIS Chemical Information Joint MLS/MIS Chemical Information Specialist ProgramSpecialist Program

In existence since 1969In existence since 1969 Requires bachelor’s degree in chemistry Requires bachelor’s degree in chemistry Must take 3 existing one-hour chemical Must take 3 existing one-hour chemical

information coursesinformation courses

Proposed Master of Science Proposed Master of Science Graduate ProgramsGraduate Programs

Health Informatics Health Informatics Bioinformatics Bioinformatics Chemical Informatics Chemical Informatics Human Computer Interaction Human Computer Interaction

Proposed Graduate CoursesProposed Graduate Courses

Introduction to InformaticsIntroduction to Informatics Information ManagementInformation Management Chemical Information TechnologyChemical Information Technology Chemical Informatics Techniques and Chemical Informatics Techniques and

MethodsMethods Seminar in Chemical InformaticsSeminar in Chemical Informatics Applied Molecular ModelingApplied Molecular Modeling

TimelineTimeline

June 1999 Approval of the Board of June 1999 Approval of the Board of TrusteesTrustees

1999/2000 Approval of the Indiana 1999/2000 Approval of the Indiana Higher Education CommissionHigher Education Commission

1999/2000 Course development1999/2000 Course development• NSF Combined Research-Curriculum NSF Combined Research-Curriculum

Development Program ProposalDevelopment Program Proposal Fall 2000 First courses offeredFall 2000 First courses offered

Will it happen???Will it happen???

As the atom that lost an electron said to As the atom that lost an electron said to another atom:another atom:

I’m positive!I’m positive!