How VR could help design new drugs

Researchers at the University of Bristol (United Kingdom) are touting their use of virtual reality (VR) as a means to design and develop the next generation of drug treatments.

In a published work in the journal PLOS ONE, the researchers explained the use of VR in discovering new drugs by finding molecules that bind to biological targets like proteins. The users were able to use VR to “step inside” proteins and manipulate them, along with the drugs binding to them by using interactive molecular dynamics simulations in VR (iMD-VR).

Through this approach, the researchers were able to “dock” drug molecules into proteins and predict how the drugs bind. Included in the studies were drugs for the flu and HIV.

The studies’ co-lead professor Adrian Mulholland said in a news release that, in order to design new therapies, researchers can use VR to represent drug molecules as fully three-dimensional objects, then fit a drug within the “keyhole” of a protein binding site to uncover how they fit together.

Mulholland and the researchers said the study showed how even non-experts can utilize the VR effectively, as the readily available equipment and an open-source software framework allows the technology to be applied by anyone.

“An important aspect of the work is that the drugs, and their protein targets, are fully flexible: we model their structural changes and dynamics, and users can manipulate them interactively to find how drugs interact with their biological targets,” Mulholland said. “This is a really exciting and powerful way to model drug binding. We have shown in this work that it gives accurate results. These tools will be useful in the design and development of new drugs.”