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Lecture of Prof. J. Gasteiger


Analyzing Reaction Information for Combinatorial Chemistry

A Chemical Reaction

Similarity of Chemical Reactions

Architecture of the Kohonen Network

Coding the Reaction Center

Calculation of Chemical Effects

PETRA

Coding the Reaction Center

Classification of the Theilheimer Reaction Database

Classification of the Theilheimer Database

Similar Reaction Types

Comparison of Reaction Databases

The Landscape of the Theilheimer Database

Visualization of Reaction Space

The Landscape of the SPORE Database

Application to Reaction Prediction

Compiling a Training Dataset

Coding the Training Dataset

Building a Knowledge Base

Prediction of the Preferred Regioisomer

The Predicted Regioisomer - A COX-2 Inhibitor

Dataset I for the Prediction of the Compounds in a Combinatorial Library

Prediction of Regioisomer

Dataset II for the Prediction of the Compounds in a Combinatorial Library

Dataset II

The Reaction: Reductive Amination

The Data Set

Calculation of Physicochemical Effects
at the Reaction Site

Descriptor Selection with KMAP-GA

Classification Results I

Preliminary Analysis

Classification of Organic Reactions for Applications

Acknowledgements