Fujitsu Japan Limited today announced that it will initiate a new research project with a research team 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, which was jointly developed by RIKEN and Fujitsu. The research will leverage Fugaku to identify small molecule inhibitory compounds that can be used as potential drugs in treatments for COVID-19 as well as clarifying the molecular mechanism by which COVID-19 infections are inhibited, leading to the eventual development of small molecule therapeutic drugs. Full scale research begins on June 22nd, 2021 and will continue until March of 2022.
In their joint research, Fujitsu and RCAST will leverage IT drug discovery technology with a focus on inhibitory compound creation technology and molecular simulation technology that precisely represents the state of molecules, performing calculations on Fugaku to identify inhibitory compounds based on the dynamic behavior of viral proteins and to predict the properties of future mutations. By utilizing Fugaku, molecular simulations for viral proteins and inhibitory compounds formulation can be accelerated, clarifying the complexity of binding states and interactions between viral proteins and inhibitory compounds, with the aim of identifying inhibitory compounds that can lead to therapeutic drugs at an early stage.
Going forward, Fujitsu will continue harnessing the power of supercomputers and molecular simulation technologies as it strives to quickly deliver on the promise of potential therapies for COVID-19 with its joint research alongside RCAST Project Associate Professor Yamashita, contributing to the realization of a society in which all people can live with peace of mind.
Background
Since 2011, Fujitsu has been engaged in 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 highly 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. Based on the fruits of their joint research to date in the field of IT drug discovery technology, Fujitsu and RCAST have decided to embark on a new intensive research project to identify inhibitory compounds that will lead to the development of new coronavirus drugs, leveraging the unparalleled computing power of Fugaku to contribute to this goal.
Overview of the Joint Research
Since 2011, Fujitsu and RCAST have been conducting joint research on small molecule drugs that are highly likely to be taken orally, are chemically synthesizable, and have low production costs compared to drugs in forms of peptide drugs, antibody drugs, nucleic acid drugs, and cell drugs. With the goal of identifying inhibitory compounds that lead to develop new coronavirus drugs that are effective in small doses and reduce the risk of side effects, molecular simulation technology that is the result of the joint research will be utilized. 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.
1. Clarification of the molecular mechanism of infection inhibition leading to the development of therapeutic drugs.
Produce a three-dimensional structure model of viral protein and candidate compound for an infection-inhibitin...
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