Tokyo — June 22, 2021 — Fujitsu Japan Limited today announced a research project leveraging Fugaku, the world’s most powerful supercomputer, to identify small molecule inhibitory compounds that could be used to treat COVID-19.
The research team is led by Takefumi Yamashita, project associate professor of Research Center for Advanced Science and Technology (RCAST) , the University of Tokyo utilizing the world’s fastest supercomputer, Fugaku, jointly developed by RIKEN and Fujitsu. The research is expected to last until March of 2022.
Fujitsu and RCAST will focus on inhibitory compound creation and molecular simulation that represents the state of molecules based on the dynamic behavior of viral proteins and to predict the properties of future mutations. The objective is to clarify the complexity of binding states and interactions between viral proteins and inhibitory compounds.
Since 2011, Fujitsu has conducted joint research with RCAST on IT drug discovery technologies to create candidate small molecule compounds for anticancer drugs and other therapies. While a number of effective vaccines have been successfully developed in response to the spread of the COVID-19 pandemic, the development of effective therapeutic drugs remains an important priority.
Project leaders hope to produce a three-dimensional structure model of viral protein and candidate compound for an infection-inhibiting molecular structure. After searching for candidate regions where molecules can bind to viral proteins derived from a coronavirus, for each candidate region, docking simulation (1)is used to search for the positions and orientations of inhibitory compounds. The candidate state in which the viral proteins and inhibitory compounds bind is derived to generate a three-dimensional structural model.
Based on the findings, Fujitsu hopes to identify improvements in the molecular structure of drugs and optimizing molecular structure to rapidly develop new small molecule drugs.
Using Fugaku, the researchers will run simulations to predict behavior and properties of mutant strains with the aim of establishing a process for development of a drug for mutant strains of the virus.
