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Chemoinformatics, Chemoinformatics, cheminformatics, chemical cheminformatics, chemical

informatics: What is it?informatics: What is it?

Gary Wiggins and Wendie ShreveGary Wiggins and Wendie Shreve

Chemistry LibraryChemistry Library

Indiana UniversityIndiana University

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AbstractAbstract

The terms “cheminformatics,” “The terms “cheminformatics,” “chemiinformaticschemiinformatics,” ,” “cheminformatics,” and “chemical informatics” are “cheminformatics,” and “chemical informatics” are all used to describe a broad array of computer all used to describe a broad array of computer techniques and applications to solve chemistry techniques and applications to solve chemistry problems. We will look at the areas that comprise problems. We will look at the areas that comprise chemical informatics by examining the topics in chemical informatics by examining the topics in existing textbooks and other secondary sources. existing textbooks and other secondary sources. The identified topics will be mapped to the The identified topics will be mapped to the graduate courses in the Chemical Informatics graduate courses in the Chemical Informatics program at Indiana Universityprogram at Indiana University

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Dmitrii Ivanovich MendeleevDmitrii Ivanovich Mendeleev,,18341834--19071907

Discoverer of the Periodic TableDiscoverer of the Periodic Table——

An Early “An Early “ChemoinformaticianChemoinformatician””

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Why Why MendeleevMendeleev??

Faced with a large amount of data, with Faced with a large amount of data, with many gaps, many gaps, MendeleevMendeleev::

Sought patterns where none were obvious,Sought patterns where none were obvious,

Made predictions about properties of Made predictions about properties of unknown chemical substances, based on unknown chemical substances, based on observed properties of known substances,observed properties of known substances,

Created a great visualization tool!Created a great visualization tool!

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The Periodic Table of the The Periodic Table of the Elements by Mark WinterElements by Mark Winter

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Chemical Informatics: The New Chemical Informatics: The New “Handmaid” of Chemistry“Handmaid” of Chemistry

M.G. Mellon noted that Analytical Chemistry was M.G. Mellon noted that Analytical Chemistry was at one time considered the handmaid of at one time considered the handmaid of chemistry. (his chemistry. (his Chemical PublicationsChemical Publications, 5, 5thth ed.)ed.)

Handmaid (def) Handmaid (def) –– Something that is necessarily Something that is necessarily subservient or subordinate to another: subservient or subordinate to another: Ceremony is but the handmaid of worship. Ceremony is but the handmaid of worship. (Also, (Also, Handmaiden)Handmaiden)----Random House Unabridged Dictionary, 2Random House Unabridged Dictionary, 2ndnd ed., 1993.ed., 1993.

Handmaid, maybe, but definitely not handmade!Handmaid, maybe, but definitely not handmade!

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What is Chemical Informatics?What is Chemical Informatics?

Chemical informatics helps chemists Chemical informatics helps chemists investigate new problems and organize investigate new problems and organize and analyze scientific data to develop and analyze scientific data to develop novel compounds, materials, and novel compounds, materials, and processes through the application of processes through the application of information technology.information technology.

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Cheminformatics, etc. in the Lit, Cheminformatics, etc. in the Lit, March 2000March 2000

Science Citation Index (Web of Science)

SciFinder Scholar

Bioinformatics 364 720Chemical Informatics 20 6Chemoinformatics included 7Chemiinformatics included 0Cheminformatics included 9

Term# Retrievals Containing Term

Prevalance of -informatics terms in the literature

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Cheminformatics, etc. in the Lit, Cheminformatics, etc. in the Lit, March 2003March 2003

Science Citation Index (Web of Science)

SciFinder Scholar

Bioinformatics 1531 4464Chemical Informatics 10 12Chemoinformatics 29 38Chemiinformatics 1 2Cheminformatics 27 54

Term# Retrievals Containing Term

Prevalance of -informatics terms in the literature

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Indiana University MS in Indiana University MS in Chemical InformaticsChemical Informatics

Major aspects of chemical informaticsMajor aspects of chemical informaticsInformation Acquisition:Information Acquisition: Methods for Methods for generating and collecting data empirically generating and collecting data empirically (experimentation) or from theory (molecular (experimentation) or from theory (molecular simulation)simulation)Information Management:Information Management: Storage and Storage and retrieval of informationretrieval of informationInformation Use:Information Use: Data Analysis, correlation, Data Analysis, correlation, and application to problems in the chemical and application to problems in the chemical and biochemical sciencesand biochemical sciences

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UMIST UMIST MSc MSc in in ChemiformaticsChemiformatics

“This is a modular, one“This is a modular, one--year course which year course which provides highprovides high--level training in the handling level training in the handling of of chemical and biochemical informationchemical and biochemical information, , molecular molecular modellingmodelling and other aspects of and other aspects of cheminformaticscheminformatics.”.”

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University of Sheffield University of Sheffield MSc MSc in in ChemoinformaticsChemoinformatics ProgramProgram

““ChemoinformaticsChemoinformatics involves the application involves the application of IT to chemical data and includes topics of IT to chemical data and includes topics such as such as chemical databaseschemical databases, , combinatorial library designcombinatorial library design, , structurestructure--activity relationshipsactivity relationships and and structurestructure--based based drug designdrug design.”.”

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Sheffield’s Short CourseSheffield’s Short Course

Offered for the past three summers, in 4 Offered for the past three summers, in 4 days, emphasizes applications in modern days, emphasizes applications in modern drug discoverydrug discovery

Covers:Covers:2D databases and database searching2D databases and database searchingDiversity and compound selectionDiversity and compound selectionMoving into 3D: experimental data sourcesMoving into 3D: experimental data sourcesComputational methods for 3DComputational methods for 3D

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Sheffield Short CourseSheffield Short Course

Coverage (continued):Coverage (continued):3D databases3D databasesCombinatorial librariesCombinatorial librariesAnalysis of highAnalysis of high--throughput screening throughput screening datadata

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Graduate Courses in Chemical Graduate Courses in Chemical Informatics at Indiana UniversityInformatics at Indiana University

C571 Chemical Information TechnologyC571 Chemical Information Technologyhttp://www.http://www.indianaindiana..eduedu/~/~cheminfocheminfo/C571/571home.html/C571/571home.html

C572 Molecular Modeling & C572 Molecular Modeling & Computational ChemistryComputational Chemistryhttp://www.http://www.indianaindiana..eduedu/~/~cheminfocheminfo/C572/572home.html/C572/572home.html