School of Medical Sciences

Molecular Modelling

Group leader

Current research

The Molecular Modelling Group provides a wide range of computational techniques to assist both medicinal chemists and biologists within the ACSRC in drug discovery and development activities. Working closely with medicinal chemists, we use a number of methods including molecular docking and Quantitative Structure Activity Relationship analysis to explore target ligand interactions and navigate through chemical space of interest to a project.


In supporting biologists, we apply a number of virtual screening methods including pharmacophore perception, molecular docking and scaffold replacement to work up a project into a tractable medicinal chemistry program.

We also work with the Centre for eResearch, the University of Auckland, developing a virtual screening environment within the BeSTGRID computational resource.

The current research interests of the group include new anticancer therapies targeting:


We also have close collaborations with researchers in the Institute for Molecular Bioscience, University of Queensland (A/Prof Smythe, Prof Martin, Dr Sweet) looking at the structure guided development of novel inhibitors targeting the cyclo-oxygenase dependent prostanoid synthesis pathway.