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.
