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• W3196282813 abstract "COVID-19 has claimed more than 2.7 × 106 lives and resulted in over 124 × 106 infections. There is an urgent need to identify drugs that can inhibit SARS-CoV-2. We discuss innovations in computational infrastructure and methods that are accelerating and advancing drug design. Specifically, we describe several methods that integrate artificial intelligence and simulation-based approaches, and the design of computational infrastructure to support these methods at scale. We discuss their implementation, characterize their performance, and highlight science advances that these capabilities have enabled." @default.
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• W3196282813 date "2021-07-05" @default.
• W3196282813 modified "2023-10-02" @default.
• W3196282813 title "Scalable HPC & AI infrastructure for COVID-19 therapeutics" @default.
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• W3196282813 doi "https://doi.org/10.1145/3468267.3470573" @default.
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