Fujitsu and RIKEN: research next-gen IT drug discovery technology

The joint research project will leverage high performance computing technologies and the supercomputer Fugaku to accelerate simulation integrated AI that combines Fujitsu's DeepTwin AI technology, which accurately acquires quantitative features from complex data by unsupervised learning, with molecular dynamics simulation using RIKEN's AI drug discovery simulation technology. It is expected that this approach makes it possible to improve the accuracy and speed of molecular simulation and establish innovative technologies that can predict changes in the structure of target proteins over a wide range.

Based on this research, the two parties aim to develop a next-gen IT drug discovery technology with world-leading capabilities by the end of fiscal 2026. Fujitsu and RIKEN anticipate that this technology will perform analysis of target protein and drug candidate molecule complex and predict large-scale structural changes of molecules with high speed and high accuracy to contribute to the development of middle-molecular drugs and large-molecular drugs, which are expected to have high efficacy and low side effects.

Background

Recently, in the search to create vaccines and new drugs to counter the threat posed by emerging diseases such as COVID-19, researchers are strengthening efforts to develop middle-molecular drugs and large-molecular drugs, which offer the promise of high efficacy with relatively few side effects. Fujitsu and RIKEN will initiate joint research to explore new areas in the drug discovery process and dramatically reduce the development period and cost by enabling the prediction of unknown complex structures of target proteins and drug candidate molecules through the fusion of the cutting-edge molecular simulation, computing, and both partners' AI technologies for drug discovery, as well as the supercomputer Fugaku.

Period of joint research

May 17, 2022 to March 31, 2025 (scheduled to continue after April 2025)

Roles of Fujitsu and RIKEN

Fujitsu

• Development of technology to obtain quantitative features of protein data with the unsupervised AI technology DeepTwin
• Development of high-performance computing technology to integrate and efficiently operate molecular dynamics simulation and AI on the supercomputer Fugaku

RIKEN

• Development of a new drug discovery simulation technology that reproduces large-scale structural changes with high accuracy and low computational cost
• The development of the new technology which combined simulation and AI and experiment for estimating various structures

Future plans

By the end of fiscal 2026, the two parties will leverage jointly developed next-generation IT drug discovery technology utilizing the supercomputer Fugaku to create a new IT drug discovery process that emphasizes middle-molecular drugs and large-molecular drugs and disseminate it to pharmaceutical companies and other stakeholders in the medical field. Furthermore, Fujitsu is promoting initiatives to advance its concept of 'Healthy Living' initiatives under its business brand Fujitsu Uvance, which aims to realize a sustainable future for humanity.

Through this joint research, Fujitsu aims to contribute to the solution of challenges in the medical field by developing technologies that combine its strengths in AI and HPC. Fujitsu will simultaneously work to create use cases in the drug discovery field to integrate into its Fujitsu Computing as a Service (CaaS) portfolio, a suite of cloud services that makes advanced computing and software technologies readily available to everyone.

Seishi Okamoto, Fujitsu Research Fellow, Senior Vice President of Research Unit, Fujitsu Limited said: "As demand for the rapid development of effective drugs increases, expectations are mounting for the successful introduction of IT drug discovery. At present, however, major challenges persist in the full-scale implementation of IT drug discovery in society, including the time and accuracy of calculations, and limitations surrounding target diseases and drugs. RIKEN and Fujitsu will work together to transform the drug discovery process by truly integrating computing technologies such as the supercomputer Fugaku with leading edge AI and machine learning technologies."

Yasushi Okuno, Director of HPC- and AI-driven Drug Development Platform Division, RIKEN Research Centre for Computational Science said: "While the importance of AI and DX is being emphasized in various fields, efforts are being made worldwide to accelerate drug discovery research using these digital technologies in the drug discovery field. In this joint research project, Fujitsu and RIKEN will collaborate to develop the world's best computational technology for drug discovery using the world-class supercomputer Fugaku. We will work to ensure that the result of this joint research is useful to patients around the world who expect new drugs."