Johann Gasteiger

Prof. Dr. Johann Gasteiger

Retired

Department of Chemistry and Pharmacy
Computer Chemistry Center (CCC)

CCC, Nägelsbachstraße 25
91052 Erlangen

Research Focus

Reaction Prediction
Prediction of the course of an organic reaction and its products for given starting materials. More..
Synthesis Design
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
importance. More..
Drug Design
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..
Information Visualization
We present an applet that allows an interactive and graphical data mining and visualization of
large-scale multi-dimensional datasets. More..