Applying high-performance computing in drug discovery and molecular simulation

Liu, Tingting; Lu, Dong; Zhang, Hao; Zheng, Mingyue; Yang, Huaiyu; Xu, Yechun; Luo, Cheng; Zhu, Weiliang; Yu, Kunqian; Jiang, Hualiang

In recent decades, high-performance computing (HPC) technologies and supercomputers in China have significantly advanced, resulting in remarkable achievements. Computational drug discovery and design, which is based on HPC and combines pharmaceutical chemistry and computational biology, has become a critical approach in drug research and development and is financially supported by the Chinese government. This approach has yielded a series of new algorithms in drug design, as well as new software and databases. This review mainly focuses on the application of HPC to the fields of drug discovery and molecular simulation at the Chinese Academy of Sciences, including virtual drug screening, molecular dynamics simulation, and protein folding. In addition, the potential future application of HPC in precision medicine is briefly discussed.