Researchers report that they have used virtual reality (VR) as new way to design drugs, as well as understand how common medications work on a molecular level. 

The study, conducted at the University of Bristol, UK, allowed the researchers to use VR and ‘step inside’ proteins to manipulate them and the drugs binding to them in atomic detail, using interactive molecular dynamics simulations in VR (iMD-VR). Employing this iMD-VR approach, researchers ‘docked’ drug molecules into proteins and were able to predict accurately how the drugs bind. 

Professor Adrian Mulholland, from the University of Bristol’s Centre for Computational Chemistry and co-lead of the work, said: “Many drugs work by binding to proteins and stopping them working. For example, by binding to a particular virus protein, a drug can stop the virus from reproducing. To bind well, a small molecule drug needs to fit snugly in the protein. An important part of drug discovery is finding small molecules that bind tightly to specific proteins and understanding what makes them bind tightly, which helps to design better drugs. To design new therapies, researchers need to understand how drug molecules fit into their biological targets. To do this, we use VR to represent them as fully three-dimensional (3D) objects. Users can then fit a drug within the ‘keyhole’ of a protein binding site to discover how they fit together.”