Supercomputing Pipelines Search for Therapeutics Against COVID-19 [electronic resource]

• Ngôn ngữ: eng
• Ký hiệu phân loại: 616.028 Intensive care
• Thông tin xuất bản: Oak Ridge, Tenn. : Oak Ridge, Tenn. : Oak Ridge National Laboratory ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2020
• Mô tả vật lý: Size: p. 7-16 : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 261743
• Chủ đề: 1. 60 applied life sciences; 2. 97 mathematics and computing

Tóm tắt

The urgent search for drugs to combat SARS-CoV-2 has included the use of supercomputers. The use of general-purpose graphical processing units (GPUs), massive parallelism, and new software for high-performance computing (HPC) has allowed researchers to search the vast chemical space of potential drugs faster than ever before. We developed a new drug discovery pipeline using the Summit supercomputer at Oak Ridge National Laboratory to help pioneer this effort, with new platforms that incorporate GPU-accelerated simulation and allow for the virtual screening of billions of potential drug compounds in days compared to weeks or months for their ability to inhibit SARS-COV-2 proteins. Here, this effort will accelerate the process of developing drugs to combat the current COVID-19 pandemic and other diseases.