The emerging potential of interactive virtual reality in drug discovery

The potential of virtual reality (VR) to contribute to drug design and development has been recognised for many years. Hardware and software developments now mean that this potential is beginning to be realised, and VR methods are being actively used in this sphere. A recent advance is to use VR not only to visualise and interact with molecular structures, but also to interact with molecular dynamics simulations ‘on the fly’ (interactive molecular dynamics in VR, IMD-VR), which is useful not only for flexible docking but also to examine binding processes and conformational changes. IMD-VR has been shown to be useful for creating complexes of ligands bound to target proteins, e.g., recently applied to predict binding modes of designed peptide inhibitors of the SARS-CoV-2 main protease. In this review, we use the term ‘interactive VR’ to refer to software where interactivity is an inherent part of the user VR experience e.g., in making structural modifications or interacting with a physically rigorous molecular dynamics (MD) simulation, as opposed to simply using VR controllers to rotate and translate the molecule for enhanced visualisation. Here, we describe these methods and their application to problems relevant to drug discovery, highlighting the possibilities that they offer in this arena. The ease of viewing and manipulating molecular structures and dynamics, using powerful, accessible VR hardware, and the ability to modify structures on the fly (e.g., adding or deleting atoms) — and for groups of researchers to work together in the same virtual environment — makes modern interactive VR a valuable tool to add to the armoury of drug design and development methods.