The methods being used include compound library design, homology modeling, binding site prediction, and ligand-based screening. Binding affinity prediction is being performed with docking techniques, molecular dynamics, and hybrid quantum mechanics/molecular mechanics approaches. Initial drug candidates have been discovered and both in vitro assays and in vivo cancer cell line assays have been completed; these tests will assist in validation of the computational methods. Beyond the application of existing methods, project researchers are developing novel information theory based techniques for drug design.
An interdisciplinary team of researchers has been assembled at the University of Alberta. A dedicated computational facility at Alberta Health Service's Cross Cancer Institute has been built for the project, including a high-performance computing cluster.