Lecture of
Christof H. Schwab

Addressing Conformational Flexibility

Outline

Generation of Multiple Ring Conformations I

Generation of Multiple Ring Conformations II

3D Structure Generation of
Multiple Conformations I

3D Structure Generation of
Multiple Conformations II

ROTATE - Generation of Multiple Conformations

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

Application of the Torsion Angle Library I

Application of the Torsion Angle Library II

Classification of Conformers I

Classification of Conformers II

Classification of Conformers III

2-L-Benzylsuccinate I

2-L-Benzylsuccinate II

Comparison of Classification Methods

Visualization of the Conformational Space by Kohonen Neural Networks

Visualization of the Conformational Space

Visualization of the Complete Conformational Space obtained by ROTATE

Visualization of Conformational Subspaces I

Visualization of Conformational Subspaces II

Visualization of Conformational Subspaces III

Visualization of Conformational Subspaces IV

2-L-Benzylsuccinate III

Summary

Acknowledgements