Lecture of Prof. J. Gasteiger

3D Structure Descriptors for
Biological Activity

Problems in Structure Representation

CORINA: General Principles

3D Structure Generator CORINA

3D Structure Generator CORINA

Access to CORINA

Architecture of the Kohonen Network

Projection of Molecular Surfaces by a Kohonen Net

A Plane without Beginning and End

Muscarinic Compounds

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)

Prediction of CBG-Affinity

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

Shapes of Two Libraries

Computational Scheme

Projection with a Kohonen Map

Kohonen Maps of the Xanthene
and Cubane Libraries

Addition of a Hypothetical Library

Coding of the 3D structure

3D Structure from Electron Diffraction

Structure Coding: Radialcode

Operating a Counterpropagation (CPG) Network

IR Spectrum of Unknown Compound

Prediction of the 3D Structure
of a Complex Molecule

Hierarchy in Structure Representation