Lecture of Prof. J. Gasteiger

Analyzing High-Throughput Screening Data by Neural Networks

Neural Networks

Neural Networks in Chemistry

Neural Networks
in Chemistry
and Drug Design

Neural Networks in Drug Design

Supervised Learning

Unsupervised Learning

Architecture of the Kohonen Network

Representation

Molecules

Problems in Structure Representation

3D Structure Generator CORINA

Access to CORINA

Dopamine and Benzodiazepine Agonists

Topological Autocorrelation Vector

PETRA

Topological Autocorrelation Vector

Classification of Biologically Active Compounds

Classification of Biologically Active Compounds

Structures Assigned to Neuron (3,9)

Autocorrelation of Molecular Surface Properties

Description of Surface Properties

Hierarchy in Structure Representation

Central Question

Dataset: The Hydantoin Library

HTS Data of the Selected Assay

Structure Representation via
Surface Autocorrelation Vectors

Clustering the Hydantoin Library

Clustering the Hydantoin Library

Classification Rule

Best Classification Model

Accuracy of Classification Models

Acknowledgements

References