2022 Volume 157 Issue 2 Pages 111-114
The expansion of COVID-19 in the world has not ended yet, and the situation in Japan is still unpredictable. Under these circumstances, the development of SARS-CoV-2 treatments such as vaccines and medicines is still underway. We have been conducting research on the drug screening for SARS-CoV-2 using the supercomputer “Fugaku”. Specifically, we searched for and identified therapeutic drug candidates that showed high affinity to the target protein (main protease) related to the multiplication of SARS-CoV-2 from among about 2,000 existing drugs by performing molecular dynamics calculations using Fugaku. This is the first attempt in the world to screen drugs on a scale of several thousand using molecular dynamics calculations, and it is a case where we were able to take on the challenge because Fugaku is ranked No. 1 in the world. In this chapter, we will show the impact of the supercomputer “Fugaku” on drug discovery using our search for therapeutic agents for SARS-CoV-2 as an example.
