High throughput docking -- How can mathematics help?
Jianwei Che
Genomics Institute of the Novartis Research Foundation
Abstract:
In this presentation, I will briefly introduce the concept ofhigh throughput docking (HTD) and how it is used in pharmaceutical andbiotech industries. A successful HTD requires not only accuratedescription of molecular interactions, but also efficient numericalalgorithms. A couple of computational methods that we have developed fordocking will be discussed. They demonstrate how this practical problemcan greatly benefit from relatively simple mathematical methods. I willalso discuss some challenges ahead for further improving HTD and generalhigh throughput virtual screening.