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Randolph E. Bank
Philip E. Gill
Michael Holst
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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.
Tuesday, October 17, 2006
11:00AM AP&M 2402
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.
Tuesday, October 17, 2006
11:00AM AP&M 2402