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Lecture of Prof. J. Gasteiger


Unsupervised Learning in Reaction Databases

Learning from Reaction Databases

What is CORA?

Applications

Objectives

Physicochemical descriptors - Why?

Petra

A Chemical Reaction

Architecture of the Kohonen Network

A Natural Landscape

A Two-dimensional Representation

The Separation of Countries

Datasets

Examples for the Different Reaction Types

Mapping of the Training Set of 288 Reactions

Analysis of the Reaction Types

Reaction Types from the
Euclidean Distances

Bayes-Theorem

Analysis of the Reaction Types

Comparison

Test Set of 266 Reactions

Separating Mountains from Valleys

Classification of Hydrolysis Reactions

Description of Reactions
by physicochemical variables

Classification of Hydrolysis Reactions

Contouring the Altitude

Description of Reaction Center
by Physicochemical Effects

Kohonen-Map of 577 Hydrolytic Reactions

Kohonen-Map of 577 Hydrolysis Reactions

Exploring Unmapped Countries

15 Acid Chlorides

15 Amines

225 Amides

Physicochemical Features Used

Visualization of Reaction Space

Diversity of Reactions

Kohonen Networks: A Way to Organize Reaction Databases

Knowledge Base for Reaction Simulation (EROS)

Acknowledgements