Augmented reality prototype for drug molecules developed

Scientists may soon be able to manipulate molecules in three dimensions using augmented reality (AR), thanks to a new development by drug discovery company Sygnature Discovery.

A team from Sygnature’s Computational Chemistry department spent the past year looking at how AR can be applied to drug discovery.

The company has developed a system that uses Microsoft’s HoloLens technology to create an AR world, in which, computer-generated molecular models can be viewed.  

Virtual reality headsets have already been applied to molecular visualisation, but in practice this is not ideal for collaboration.

“It’s good for immersing yourself in a completely different world, but you’re there by yourself,’ says Dr Steve St-Gallay, principal scientist, Computational Chemistry. “AR is different – it brings the virtual world into the real world, along with the people around you. It liberates you from the computer screen. If you want to write notes, for example, you can still see your pen and paper. You can’t do that in a VR world.”

The company’s VisMol system has now reached the prototype stage, with the next steps to add functionality and features already seen in molecular design software.

The space occupied by a drug molecule in three dimensions, and how it fits into the target, is an important consideration when designing a new compound that might become a drug. Medicinal chemists use 3D rendering software to visualise the shape of molecules by creating chemical structures they can rotate on a flat computer screen. However, Sygnature Discovery believes being able to do this while still being able to see and interact with colleagues would be beneficial.

“These shared, interactive visualisation sessions could transform the way we perform collaborative design," Dr St-Gallay adds. "Ultimately, the technology could unshackle design teams from computer screens, keyboards and mice. Design meetings could take place in a room where tables are filled with virtual molecules and 3D graphs, and walls are covered with virtual sketches and ideas. It’s an exciting prospect.”