Molecules are like Humans
Lecture of Prof. J. Gasteiger


Molecules are like Humans

3D versus 2D

Fragment Codes

Surfaces

Chirality

Flexibility

Outline

Dopamine and Benzodiazepine Agonists

Coding of Information

Supervised Learning

Unsupervised Learning

Somatosensory Cortex I

Somatosensory Cortex II

Architecture of the Kohonen Network

Training of a Counterpropagation (CPG) Network

3D versus 2D

CORINA - General Principles

3D Structure Generator CORINA

3D Structure Generator CORINA

Access to CORINA

Fragment Codes

Simulation of IR Spectra

Simulation of Infrared Spectra

3D Structure from Electron Diffraction

Radial Distribution Function (RDF) Code

PETRA

Effects of Heteroatoms

Data Set

Training of a Counterpropagation (CPG) Network

Simulation of IR Spectra

Simulation of IR Spectra

Prediction of the 3D Structure

IR Spectrum of Unknown Compound

RDF Codes

Initial and Final Model

Fragment Codes

Dataset: The Hydantoin Library

Autocorrelation of Molecular Surface Properties

Autocorrelation of Molecular Surface Properties

Clustering the Hydantoin Library

Clustering the Hydantoin Library

Classification Rule

Best Classification Model

Chirality

Chirality Code

Generation of the Chirality Code

Generation of the Chirality Code

Prediction of the Major Enantiomer of a Catalytic Enantioselective Reaction

Training of a Kohonen Neural Network

Mapping 45 Catalysts of an Enantioselective Reaction

Prediction of the Major Enantiomer of a Catalytic Enantioselective Reaction

Flexibility

3D Structure Generation of Multiple Conformers

ROTATE - Generation of Multiple Conformers

Statistical Analysis of Open-Chain Portions in Small Molecule Crystal Structures

2-L-Benzylsuccinate

Classification of Conformers

2-L-Benzylsuccinate

Visualization of Conformational Subspaces I

Visualization of Conformational Subspaces II

Hierarchy in Structure Representation

Structure Representation

Acknowledgements

Molecules