Analytical and Bioanalytical Chemistry

, Volume 384, Issue 1, pp 57–64 | Cite as

Chemoinformatics: a new field with a long tradition

Review

Abstract

Chemoinformatics is the application of informatics methods to solve chemical problems. Although this term was introduced only a few years ago, this field has a long history with its roots going back more than 40 years. Work on chemical structure representation and searching, quantitative structure–activity relationships, chemometrics, molecular modeling as well as computer-assisted structure elucidation and synthesis design was initiated in the 1960s. These different origins have now merged into a discipline of its own that is in full bloom. All areas of chemistry from analytical chemistry to drug design can benefit from chemoinformatics methods. And there are still many challenging chemical problems waiting for solutions through the further development of chemoinformatics.

Keywords

Chemical structure representation Property prediction Chemometrics Drug design Structure elucidation Synthesis design 

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Copyright information

© Springer-Verlag 2005

Authors and Affiliations

  1. 1.Computer-Chemie-Centrum and Institute of Organic ChemistryUniversity Erlangen-NurembergErlangenGermany

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