Johann Gasteiger
Johann Gasteiger (born October 27, 1941 in Dachau ) is a German chemist specializing in chemoinformatics .
Life
Johann Gasteiger studied chemistry at the Ludwig Maximilians University in Munich , the ETH Zurich and the University of Zurich . He obtained his doctorate in organic chemistry at the University of Munich in 1971 under Professor Rolf Huisgen . After a postdoctoral stay at the University of California in Berkeley until 1972, he taught at the Technical University of Munich, where he completed his habilitation in 1979 with Professor Ivar Ugi . From 1994 to 2007 he taught as a professor at the Friedrich-Alexander University Erlangen-Nürnberg in the Computer Chemistry Center which he co-founded. In 1997 Johann Gasteiger founded the company Molecular Networks, which u. a. sells and maintains a number of the programs developed at the Computer Chemistry Center.
His field of work is chemoinformatics , an area that he has not only significantly shaped in Germany . His main research interests are the development of software for drug development (e.g. via quantitative structure-activity relationships ), the simulation of chemical reactions , synthesis planning in organic chemistry , the simulation of spectra and the processing of chemical information through neural networks and genetics Algorithms .
Services
In 1979 Johann Gasteiger published together with Mario Marsili a method for the iterative determination of atomic partial charges in molecules. This publication is his most cited publication to this day. Between 1987 and 1991 Johann Gasteiger headed the development of the ChemInform RX database as project manager. The 3D structure generator CORINA has been developed in his working group since 1985 and today also at Molecular Networks . It is mainly thanks to his commitment that artificial neural networks (ANN) are now one of the standard methods of every chemoinformatics scientist.
Honors
- 1991 Gmelin-Beilstein medal of the Society of German Chemists for achievements in computational chemistry
- 1997 Herman Skolnik Award from the Division of Chemical Information of the American Chemical Society
- 2005 Mike Lynch Award from the Chemical Structure Association
- 2006 ACS Award for Computers in Chemical and Pharmaceutical Research from the American Chemical Society
- 2006 The 2nd German Conference on Chemoinformatics (at the same time the 20th CIC workshop of the Chemistry-Information-Computer section of the GDCh ) was dedicated to Johann Gasteiger.
Publications (selection)
Trade journals
- J. Gasteiger, M. Marsili, "A New Model for Calculating Atomic Charges in Molecules", Tetrahedron Lett. 1978 , 3181-3184.
- J. Gasteiger, C. Rudolph, J. Sadowski "Automatic Generation of 3D-Atomic Coordinates for Organic Molecules", Tetrahedron Comput. Method. 1992 , 3 , 537-547.
- J. Zupan, J. Gasteiger, "Neural Networks: A New Method for Solving Chemical Problems or Just a Passing Phase?", Anal. Chim. Acta 1991 , 248, 1-30.
Books
- J. Gasteiger, J. Zupan : Neural Networks in Chemistry and Drug Design ISBN 3-527-29779-0
- J. Gasteiger, T. Engel (Ed.): Chemoinformatics - a textbook ISBN 3-527-30681-1
- J. Gasteiger (Ed.): Handbook of chemoinformatics: from data to knowledge in 4 volumes ISBN 3-527-30680-3
Web links
- Literature by and about Johann Gasteiger in the catalog of the German National Library
- Website at the University of Erlangen-Nuremberg
- Website of Molecular Networks GmbH - Computational Chemistry
swell
- ^ Wendy Warr, "In Honor of Johnny Gasteiger", honory lecture at the 2nd German Conference on Chemoinformatics , Goslar, November 14, 2006.
| personal data | |
|---|---|
| SURNAME | Gasteiger, Johann |
| BRIEF DESCRIPTION | German chemist |
| DATE OF BIRTH | October 27, 1941 |
| PLACE OF BIRTH | Dachau |