Johann Gasteiger
Prof. Dr. Johann Gasteiger
Forschungsschwerpunkte
| 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.. |
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| 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.. |
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| 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.. |
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| 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.. |
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| 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.. |
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| Information Visualization | ||
| We present an applet that allows an interactive and graphical data mining and visualization of large-scale multi-dimensional datasets. More.. |
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