| Popis: |
The recent explosion of chemical libraries of National Cancer Institute (NCI) beyond a billion molecules led to large scale simulations for Virtual Screening (VS). VS is a simulation technique used in drug discovery to search libraries of molecules to identify structures, likely to bind to a drug target. Over 950 years is needed for processing the billion-sized libraries. The FDA CDRH High-Performance Computing team is working with NCI to apply scaling techniques and use more powerful hardware resources (i. e., GPUs) make this mission critical task feasible and accomplishable in timely manner. Using the scaling techniques described in this presentation, would potentially reduce the 950 years of VS time to 70 days on 5,000 CPU cores on the FDA CDRH HPC clusters. |
