Analyzing Reaction Information for Combinatorial Chemistry
Similarity of Chemical Reactions
Architecture of the Kohonen Network
Calculation of Chemical Effects
Classification of the Theilheimer Reaction Database
Classification of the Theilheimer Database
Comparison of Reaction Databases
The Landscape of the Theilheimer Database
Visualization of Reaction Space
The Landscape of the SPORE Database
Application to Reaction Prediction
Prediction of the Preferred Regioisomer
The Predicted Regioisomer - A COX-2 Inhibitor
Dataset I for the Prediction of the Compounds in a Combinatorial Library
Dataset II for the Prediction of the Compounds in a Combinatorial Library
The Reaction: Reductive Amination
Calculation of Physicochemical Effects
at the Reaction Site
Descriptor Selection with KMAP-GA