Virtual reality in drug design: Benefits, applications and industrial perspectives

Virtual reality (VR) is a tool which has transformative potential in domains which involve the visualization of complex 3D data such as structure-based drug design (SBDD), where it offers new ways to visualize and manipulate complex molecular structures in three dimensions, and enable intuitive exploration of protein-ligand complexes. In this article, we outline three levels of interaction which are available in immersive VR environments for drug discovery, and provide illustrative case studies with applications in COVID-19 research and protein-ligand docking. We discuss VR's role in drug discovery based on conversations with experts from the pharmaceutical industry. While industry experts are mostly optimistic about the potential of VR, they point to the challenges related to integration with existing workflows and the need for improved hardware ergonomics, as well as ensuring a synergistic relationship between VR and an expanding suite of artificial intelligence (AI) tools.