Molecular dynamics-driven drug discovery

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, i.e., 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.