3D Structure Descriptors for
Biological Activity
Problems in Structure Representation
Architecture of the Kohonen Network
Projection of Molecular Surfaces by a Kohonen Net
A Plane without Beginning and End
Muscarinic and Nicotinic Agonists
Comparison of the Shape of Molecules
Comparison of the Surface of n-Propane Derivatives
Comparison of Steroid Surfaces
Allosteric Modulators of Muscarinic Receptors
3D Models from CORINA and Molecular Dynamics
Backprojection of the ASA Maps from the
Template Approach
Dopamine and Benzodiazepine Agonists
Topological Autocorrelation Vector
Calculation of Chemical Effects
Classification of Biologically Active Compounds
Classification of Biologically Active Compounds
Structures Assigned to Neuron (3,9)
Molecular Surface Properties
and Biological Activity
Autocorrelation of Molecular Surface Properties
Autocorrelation of Molecular Surface Properties
Modeling of Biological Activity
Classification of CBG-Affinity
Using a Kohonen Map
Classification of CBG-Affinity by
Principal Component Analysis
Prediction of Biological Activity
with a Multilayer Neural Network
Predictive Power of a Model of CBG-Activity
Two Libraries of Small Molecules
Kohonen Maps of the Xanthene
and Cubane Libraries
Addition of a Hypothetical Library
3D Structure from Electron Diffraction
Operating a Counterpropagation (CPG) Network
IR Spectrum of Unknown Compound
Prediction of the 3D Structure
of a Complex Molecule