What is Chemical Informatics?



You say that you understand bioinformatics, but not chemical informatics?  To a certain extent, chemical informatics is the chemical counterpart of bioinformatics, but the term is considerably broader in its scope of activities in chemistry.  Chemical informatics is the application to chemistry of computer technology in all of its manifestations.  Variously known as chemoinformatics, cheminformatics, or even chemiinformatics, the field is just beginning to be recognized as a subdiscipline of chemistry.  There are some universities in Europe that offer graduate training in cheminformatics and even a few in the United States.1   One of those is the program in the School of Informatics at Indiana University, where I recently made the transition, after 27 1/2 years as a chemistry librarian, from Head of the IU Chemistry Library to Director of the Chemical Informatics Programs.


To help us gain some insight into the field of chemical informatics, let’s look at the work of Dmitry Mendeleev, who in some respects might be considered a forerunner of today’s chemical informaticists.  Faced with a large amount of data in which there were many gaps in understanding, Mendeleev identified patterns where none was obvious.  He accurately predicted properties of unknown chemical substances, based on the observed properties of known substances.  Mendeleev thus made one of the greatest chemical discoveries of the 19th century, and, conincidentally, created a great visualization tool--the periodic table of the elements.  Long before the invention of the computer, Dmitry Mendeleev applied some of the key methods from the chemical informaticist's toolbox: pattern recognition and data visualization.


It is the manipulation, coordination, and/or coding of data (some of it organized, but also much unstructured data) that tends to distinguish informatics from library or information science.  Chemical informaticists often work with massive amounts of data.  They construct information systems that help chemists make sense of the data, attempting to accurately predict the properties of chemical substances from a sample of data, as did Mendeleev.  Thus, through the application of information technology, chemical informatics helps chemists investigate new problems and organize and analyze known scientific data, including traditional literature sources, to develop novel compounds, materials, and processes.


Much of the current use of cheminformatics is in the drug industry.  Indeed, an early attempt to define the field is linked solely to drug discovery.  In 1998, Frank Brown defined chemical informatics as “…the mixing of information resources to transform data into information and information into knowledge, for the intended purpose of making decisions faster in the arena of drug lead identification and optimization.”2


An article on the field of chemical informatics appeared in the September 12, 2002 issue of Nature. The author notes that just as the genomics boom caused a great need for bioinformaticians, “an explosion in the amount of data generated by combinatorial chemistry and other high-throughput approaches to drug screening and drug design is creating a demand for chemoinformaticians.”3   People who work in chemical informatics may concentrate on molecular modeling, chemical structure coding and searching, chemical data visualization, or a number of other areas of specialization.  Indeed, the various computer graphics codes for chemical structures that let us both view and search chemical structures via computer were developed by chemical informaticists.  Methods and tools used in cheminformatics include:



There are a few recent textbooks in chemical informatics, as well as some good reference materials.5-9   Two of the major journals in the field are the Journal of Chemical Information & Computer Sciences (ACS) and the Journal of Molecular Graphics and Modelling (Elsevier).  Former editor of the Journal of Chemical Information & Computer Sciences, George W.A. (Bill) Milne, distinguished in his placement of articles in the journal the following four sub-areas of chemical informatics:



Obviously, a good knowledge of chemistry and excellent facility in computer science are required to be an effective practitioner in the cheminformatics field.  Chemical and pharmaceutical companies are in great need of people with such skills.  "Pharmaceutical industries are contending with an explosion in data generated by combinatorial chemistry and the avalanche of information spilling from the Human Genome Project.  Making sense of it all is a formidable task--one that's crying out for more scientists well versed in bio- and cheminformatics."4  


Chemical informatics techniques are just beginning to be effectively applied in chemical industries outside the pharmaceutical area.  Within a chemical company, an informatics system will include people who work with the chemical substance registry, electronic records management, laboratory information management systems (LIMS), process data management, the maintenance and design of the computer architecture, and the integration of the computer with effective user interfaces (human-centered design or HCI).


In addition to chemical and drug companies, potential employers of chemical informaticists include database producers, chemical software developers, primary and secondary chemical publishing companies, and those involved in the production of medical, environmental, and chemical instrumentation.  The emerging field of chemical informatics thus offers an attractive alternative to the chemist who decides to forego a life at the laboratory bench, but who wants to contribute in a significant way to chemical research by applying information technology.  This new breed of information worker will be key partners with the special librarians who have traditionally supplied such great information services to the chemical and pharmaceutical industries.  Near the end of my career, it is a privilege and honor for me to help develop one of the first formal programs of instruction in the new field of chemical informatics.





1.      Schofield, Helen; Wiggins, Gary; Willett, Peter. "Recent Developments in Chemoinformatics Education," Drug Discovery Today, September 15, 2001, 6(18), 931-934.

2.      Brown, Frank K. “Chemoinformatics: What is It and How Does It Impact Drug Discovery,” Annual Reports in Medicinal Chemistry, 1998, 33, 375-384.

3.      Russo, Eugene. “Chemistry Plans a Structural Overhaul,” Nature September 12, 2002, 419(6903), (Naturejobs section).

4.      "Degrees in Informatics Take Hold," Chemical & Engineering News November 13, 2000, 78(6), 42-43.

5.      Leach, Andrew; Gillet, Valerie J. An Introduction to Cheminformatics.  Kluwer: Dordrecht, Boston, London, 2003.

6.      Chemoinformatics: A Ttextbook.  Gasteiger, Johann; Engel, Thomas, Eds.  Wiley-VCH: Weinheim, 2003.

7.      Handbook of Chemoinformatics: From Data to Knowledge. Gasteiger, Johann J., Ed. 4 v.  Wiley-VCH: Weinheim, 2003.

8.      Encyclopedia of Computational Chemistry.  Schleyer, P. von R.; Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Shreiner, P.R., Eds. 5 v. Wiley: Chichester, 1998.

9.      Reviews in Computational Chemistry.  Wiley-VCH: Weinheim, 1990-


Dr. Gary Wiggins is the Director of the Program in Chemical Informatics in the Indiana University School of Informatics.  He is also the Interim Director of the Bioinformatics Program.  In 1998, he received the American Chemical Society  Division of Chemical Information’s (CINF’s) highest award, the Herman Skolnik Award for outstanding contributions in the field of chemical information and in 2003 he was chosen for CINF’s Meritorious Service Award.