Fujitsu Limited and RIKEN today launched a joint research project on next-generation IT drug discovery technology utilizing the supercomputer Fugaku(1), aiming to accelerate DX (digital transformation) in drug discovery, explore promising new areas in this process, and dramatically reduce development period and costs for new drug development.
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-generation 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.
