Molecular dynamics-driven drug discovery.

Journal: Physical chemistry chemical physics : PCCP
Published Date: Jun 18, 2025

Abstract

Molecular dynamics (MD) simulation is an important tool and has a wide range of applications in many scientific fields, including drug discovery. Herein, focusing on drug discovery, the early compound discovery stage in particular, we discuss some of the recent applications of MD simulation in four key aspects, , target modelling, binding pose prediction, virtual screening and lead optimisation. Current challenges faced by MD simulation in drug discovery and future perspectives are also discussed and summarised, along with a concise discussion about the possible approaches, including force field, sampling and incorporation of artificial intelligence, to improve the accuracy and speed of the MD simulation.

Authors

  • Dengjie Yan
    Key Laboratory of Drug-Targeting and Drug Delivery System of the Education Ministry and Sichuan Province, Sichuan Engineering Laboratory for Plant-Sourced Drug and Sichuan Research Center for Drug Precision Industrial Technology, West China School of Pharmacy, Sichuan University, Chengdu 610041, China. qwang@scu.edu.cn.
  • Yue Ma
    The School of Civil Engineering, Harbin University, Harbin 150086, China.
  • Xiang Chen
    Yangtze Delta Region Institute (Huzhou), University of Electronic Science and Technology of China, Huzhou, Zhejiang, China.
  • Shi Deng
    （ 400010） Department of Ultrasound, The Second Affiliated Hospital of Chongqing Medical University, Chongqing 400010, China.
  • Qiantao Wang
    Key Laboratory of Drug-Targeting and Drug Delivery System of the Education Ministry and Sichuan Province, Sichuan Engineering Laboratory for Plant-Sourced Drug and Sichuan Research Center for Drug Precision Industrial Technology, West China School of Pharmacy, Sichuan University, Chengdu 610041, China. qwang@scu.edu.cn.

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