Self-Organizing Neural Networks in Drug Design
Architecture of the Kohonen Network
Simulation of Infrared Spectra
Operating a Counterpropagation (CPG) Network
Kohonen Networks in Drug Design
Dopamine and Benzodiazepine Agonists
Topological Autocorrelation Vector
Topological Autocorrelation Vector
Classification of Biologically Active Compounds
Classification of Biologically Active Compounds
Structures Assigned to Neuron (3,9)
Dataset: The Hydantoin Library
Autocorrelation of Molecular Surface Properties
Autocorrelation of Molecular Surface Properties
Clustering the Hydantoin Library
Clustering the Hydantoin Library
Discriminating Toxicants by Mode of Action with Neural Networks
Toxicant classes – Modes of Action
Classification According to Mode of Action
(1 output layer)
Classification According to Mode of Action
(1 output layer, centroids)
Classification According to Mode of Action
(9 output layers)
Inhibitors of Acetylcholinesterase
Non-polar Non-specific Toxicants
Hierarchy in Structure Representation