Scalable HPC & AI Infrastructure for COVID-19 Therapeutics

COVID-19 has claimed more than 2.7 x 10(6) lives and resulted in over 124 x 10(6) 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.