Perspective of drug design with high-performance computing

Zhe Li; Hui Li; Kunqian Yu; Hai-Bin Luo

doi:10.1093/nsr/nwab105

Perspective of drug design with high-performance computing

Natl Sci Rev. 2021 Jun 18;8(12):nwab105. doi: 10.1093/nsr/nwab105. eCollection 2021 Dec.

Authors

Zhe Li¹, Hui Li², Kunqian Yu², Hai-Bin Luo¹

Affiliations

¹ Guangdong Provincial Key Laboratory of New Drug Design and Evaluation, School of Pharmaceutical Sciences, Sun Yat-Sen University, China.
² State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, China.

Abstract

The representative applications, recent advances and possible future directions of computational drug design were summarized, aiming to accelerate the drug discovery with the assistance of the fast-developing high-performance computing.