ISC'14

June 22–26, 2014
Leipzig, Germany

Presentation Details

 
Name: HPC-Supported Therapy Development in Oncology
 
Time: Tuesday, June 24, 2014
12:00 pm - 12:30 pm
 
Room:   Hall 1
CCL - Congress Center Leipzig
 
Speaker:   Olivier Michielin, University of Lausanne & SIB
 
Abstract:   High Performance Computing (HPC) has revolutionized our ability to understand molecular mechanisms that govern biological processes. Over the last decade, large proteins and protein complexes can be routinely simulated on large time scales together with their solvent environment. These results are now deeply impacting on our abilities to design new therapeutic strategies in medical sciences. This new paradigm will be illustrated by two different approaches for the design of new melanoma therapies. First, free energy simulations will be used to optimize protein-protein interactions in order to create T cell receptors with higher affinities for antigens at presented on tumor cells. Second, fragment-based rational drug design approaches will be used to generate several families of compounds with low nanomolar activities against an important immune escape enzyme, the indoleamine-dioxygenase. In these two examples, we will show how HPC allows to design new therapeutic agents that are now currently being channeled for clinical trials.