Molecular dynamics-driven drug discovery
Dengjie Yan, Yue Ma, Xiang Chen, Deng Shi, Qiantao Wang · Physical Chemistry Chemical Physics · 2025
, 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.