Computational medicinal chemistry

Computational medicinal chemistry

Background

Computational methods are used in almost all areas of medicinal chemistry. These techniques have the potential to improve the drug discovery process. Within the department the computational chemistry group works in close collaboration with the chemists on the projects described in this document. We also apply the results and techniques derived in the "Pharmacokinetics in Early Drug Discovery" project.

 

Aim

To develop new and efficient tools for focused library design and molecular diversity analysis within our combinatorial chemistry project. These tools should be easy accessible by the chemists. To validate and challenge our newly derived 3D-QSAR protocols.

 

Method

We predominantly use the techniques of conformational analysis, 3D-QSAR, molecular docking, molecular diversity and multivariate analysis to our projects. We have access to most of the important molecular modeling and computational chemistry tools.