A Hierarchy of Structure Representations
Lecture of Prof. J. Gasteiger


A Hierarchy of Structure Representations

Representation of Structure

Outline

Structure Resolution

PETRA

Charge Calculation

Modified Hückel Molecular Orbital Treatment

Results from Modified HMO Treatment

Use of Charge Values

Calculation of Mean Molecular Polarizability

Calculation of Mean Molecular Polarizability

Effective Polarizability

Calculation of Proton Affinities (PA)

Calculation of Gas Phase Reaction Data

PETRA

Calculation of Chemical Effects

Performance and Scope of PETRA

Coding of Information

Coding of Structures

Topological Autocorrelation Vector

Topological Autocorrelation Vector

Mapping by a Kohonen Neural Network

Architecture of a Kohonen Neural Network

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

Dataset: The Hydantoin Library

Clustering the Hydantoin Library

Best Classification Model

Structure Representation by Autocorrelation

Applications of Structure Coding in Drug Design

Structure Representation

PETRA Online-Service

PETRA Webinterface

Acknowledgements