Visiting speaker Dr. Zoe Cournia will give a talk on “HPC and Cloud for Computer-Aided Drug Design Against Cancer” on Wednesday 2/10.
Computer-aided drug design is becoming an essential tool in assisting fast and cost-efficient lead discovery and optimization. The application of rational drug design is proven to be more efficient than the traditional way of drug discovery since it aims to understand the molecular basis of a disease and utilizes the knowledge of the three-dimensional structure of the biological target or of the active chemical compounds in the process. This advance arises from accumulating developments in the underlying scientific methods (decades of research on force fields and sampling algorithms) coupled with vast increases in computational resources (graphics processing units and cloud infrastructures). The talk introduces computational techniques used in computer-aided drug design as well as in the study of bimolecular structure and dynamics. We will refer to the techniques of virtual screening, docking, Molecular Dynamics simulations, free energy perturbation calculations and pharmacophore modeling. The application of these techniques to the design of a candidate anti-cancer drug against a mutated cancer protein will be presented along with relevant experimental data.