Definitions may be built on 'Chemometrics' which is usually defined as 'statistics on chemical data' (D.L. Massart, B.G.M. Vandeginste, S.N. Deming, Y. Michotte, and L. Kaufmann, Chemometrics: a textbook Elsevier, Amsterdam, 1988).
Chemoinformatics is often defined by citing an article by Frank K Brown ( 'Chemoinformatics: what is it and how does it impact drug discovery.' Ann. Rep. Med. Chem. 1998, 33, 375-384), in which it is defined as ' the mixing of those information resources [information technology and information management] to transform data into information and information into knowledge for the intended purpose of making better decisions faster in the arena of drug lead identification and optimization.' There is a strong link with drug discovery, restricting the subject to this area. Brown says that chemoinformatics includes chemometrics. There seems to be no clear distinction between chemoinformatics, chemiinformatics and cheminformatics. Use of the terms in the chemical literature appears to begin in the late 1990s, and often cites this paper.
'Chemical Informatics', however, is the oldest term, appearing in the literature in the early 1980s. It includes those chemistry-related areas of information handling which are not drug-related, and so chemoinformatics is a subset of chemical informatics. A useful definition is:
Chemical Informatics:
'Computer-assisted
storage, retrieval and analysis of chemical information, from data to
chemical knowledge'.
This definition is consistent with Gary Wiggins' essay (Indiana University) which addresses the question: What is Chemical Informatics?. The 'analysis' of chemical information may include molecular modelling and other computational methods of using the chemical information contained in Schrodinger's equation to explain and predict other chemical data.
