Lecture of Prof. J. Gasteiger

Novel Ways of Coding Chemical Structures

The Dichotomy

Neural Networks for Chemists

Competitive Learning

Problems in Structure Representation

Description of Chemical Structures

Dopamine and Benzodiazepine Agonists

Topological Autocorrelation Vector

Calculation of Chemical Effects

Classification of Biologically Active Compounds

Classification of Biologically Active Compounds

Electronic Similarity

Projection of Molecular Surfaces by a Kohonen Net

A Plane without Beginning and End

Muscarinic Compounds

Perception of Similarity

Comparison of the Shape of Molecules

Comparison of Steroid Surfaces

3D Structures - how to get them?

CORINA: General Principles

3D Structure Generator CORINA

3D Structure Generator CORINA

3D Structure Generator CORINA

3D Structure from Electron Diffraction

The 3D-MoRSE Code

Modelling of CBG Activity

Modelling of CBG Affinity

Prediction of Biological Activity
CBG Affinity of Steroids

Molecular Surface Properties
and Biological Activity

Autocorrelation of Molecular Surface Properties

Autocorrelation of Molecular Surface Properties

Predictive Power of a Model of CBG Activity

Libraries of Semi-Rigid Compounds in Solution

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

References

References