Fujitsu has announced it will use Fugaku, the Fujitsu and Riken-developed supercomputer, to identify small molecule inhibitory compounds that could be used as potential drugs for COVID-19 treatments.
The project, to be conducted alongside the Research Center for Advanced Science and Technology (RCAST) and the University of Tokyo, will leverage IT drug discovery technology to clarify the molecular mechanism that can inhibit COVID-19 infections, which the organisations hope will lead to the eventual development of small molecule therapeutic drugs for COVID-19.
Where Fugaku comes into play for this project is it will perform calculations to identify inhibitory compounds based on the dynamic behaviour of viral proteins and predict the properties of future mutations.
The supercomputer will also be used to perform molecular simulations for viral proteins to identify inhibitory compounds that can lead to therapeutic drugs at an early stage.
"As it is vital to create a molecular structure that can bind strongly to the viral protein and control its activity, molecular simulation technology and Fugaku will be widely used for tasks including the creation of three-dimensional structural models, clarifying the molecular mechanisms of infection inhibition, and predicting the properties of mutant strains," Fujitsu explained.
The project started this week and will run until March next year.
Fugaku, touted as the world's fastest supercomputer, was jointly developed by Fujtsu and Japanese scientific research institute Riken. While the delivery of Fugaku's 432 racks was completed in May 2020, the supercomputer was only officially completed in March after seven years of development.