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The potential of virtual reality (VR) to contribute to drug design anddevelopment has been recognised for many years. Hardware and softwaredevelopments now mean that this potential is beginning to be realised, and VRmethods are being actively used in this sphere. A recent advance is to use VRnot only to visualise and interact with molecular structures, but also tointeract with molecular dynamics simulations of 'on the fly' (interactivemolecular dynamics in VR, IMD-VR), which is useful not only for flexibledocking but also to examine binding processes and conformational changes.iMD-VR has been shown to be useful for creating complexes of ligands bound totarget proteins, e.g., recently applied to peptide inhibitors of the SARS-CoV-2main protease. In this review, we use the term 'interactive VR' to refer tosoftware where interactivity is an inherent part of the user VR experiencee.g., in making structural modifications or interacting with a physicallyrigorous molecular dynamics (MD) simulation, as opposed to simply using VRcontrollers to rotate and translate the molecule for enhanced visualisation.Here, we describe these methods and their application to problems relevant todrug discovery, highlighting the possibilities that they offer in this arena.We suggest that the ease of viewing and manipulating molecular structures anddynamics, and the ability to modify structures on the fly (e.g., adding ordeleting atoms) makes modern interactive VR a valuable tool to add to thearmoury of drug development methods.

Interactivity: the missing link between virtual reality technology and drug discovery pipelines