Computational Chemistry

Computer-aided modelling of molecules can greatly assist research in the development of new molecules by predicting molecular properties, even before compounds are synthesised. A large variety of computational techniques are being used within the Faculty of Pharmacy. Some examples are:

• Molecular visualisation – what does a molecule look like?
• Molecular docking – how do molecules bind to their macromolecular binding site?
• Molecular dynamics – how do molecules move?
• Quantitative structure-activity relationships (QSAR) and quantitative property relationships, predicting the biological activity and physicochemical properties of compounds.

Molecular modelling calculations and molecular visualisation are an important part of structural biology methods such as NMR spectroscopy and X-ray crystallography.  The use of computational methods promises to make drug development faster and more efficient while reducing the risk of failure.

Related projects

• Anti-infective agents
• Antipsychotic agents