Auckland Cancer Society Research Centre
Molecular Modelling
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:
- PI3K
Prof Denny, A/Prof Rewcastle, Dr Kendall (ACSRC); Prof Shepherd (MMP) - Structure directed development of hypoxia-selective drugs
A/Prof Hay (ACSRC) - Ligand recognition in hemo-proteins
A/Prof Ching, Dr Bridewell (ACSRC) - Enzymology of bioreductive prodrug activation
Dr Patterson, Dr Smaill (ACSRC) and Dr Squire (SBS) - Engineered bacterial nitroreductases for cancer gene therapy
Dr Patterson, Dr Smaill (ACSRC) and Dr Ackerley (VUW) - Development of high throughput virtual screening protocols
Nick Jones, Allen Rodrigo (Bioinformatics Institute).
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.