Prof. Dr. Johann Gasteiger
- Job title: Retired
- Organization: Department of Chemistry and Pharmacy
- Working group: Computer Chemistry Center (CCC)
- Phone number: +49 89 795810 (privat)
- Email: email@example.com
- Address: CCC, Nägelsbachstraße 25
|Prediction of the course of an organic reaction and its products for given starting materials. More..|
|In combinatorial chemistry, hundreds of thousands of reactions are run in parallel, on beads,
or simultaneously in solution. A careful planning of these reactions is therefore of paramount
|Drug design is a very large scale and expensive process. A series of programs and methods
have been developed to assist with a variety of problems to be faced in drug design. More..
|Interpretation and Simulation of Mass Spectra|
|With FRANZ the occurece of fragmentations and rearrangements in the mass spectrometer
can be automatically derived. With this a knowledge base of mass spectroscopic processes
can be built. More..
|Acquisition of Knowledge on Reactions|
|Reaction databases provide a rich source of information on organic reactions. A combination of
a Bayes classifier with a self-organizing neural network is used to group individual reactions into
reaction types. More..
|Infrared and Raman Spectroscopy|
|The aim of the TeleSpec project was to provide an information pool for infrared spectroscopy,
and to present sophisticated techniques for the analysis of infrared spectra. More..
|We present an applet that allows an interactive and graphical data mining and visualization of
large-scale multi-dimensional datasets. More..