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Chemoinformatics: a new field with a long tradition

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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.

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Acknowledgements

The development of the new discipline of chemoinformatics was only possible because quite a few scientists in different areas of chemistry were visionaries who realized the great potential of computer technology as well as mathematics and informatics methods for solving chemical problems. They ventured into unexplored areas and came up with novel solutions. In my research group I was lucky enough to have a series of able coworkers take up the challenge and explore into an area where the outcome was not clear. In this way, we could achieve a lot. I am indebted to my coworkers for pushing ahead with our research and to my colleagues who worked hard to develop chemoinformatics into a discipline of its own.

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  1. Computer-Chemie-Centrum and Institute of Organic Chemistry, University Erlangen-Nuremberg, 91052, Erlangen, Germany

    Johann Gasteiger

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  1. Johann Gasteiger
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Correspondence to Johann Gasteiger.

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Gasteiger, J. Chemoinformatics: a new field with a long tradition. Anal Bioanal Chem 384, 57–64 (2006). https://doi.org/10.1007/s00216-005-0065-y

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