LifeArc using VR to Supercharge Drug Design

The Challenge

Traditional drug design and collaboration among chemists, conducted through in-person discussions and whiteboard sessions, faces significant limitations due to its three-dimensional nature.

The comprehension of essential 3D interactions between drug candidates and their protein targets, along with the complex data crucial for guiding the design process, is often restricted and inaccessible at the point of ideation, leaving chemists to depend on intuition and memory.

To address this challenge, chemists have long explored the use of 3D perspective diagrams or even turned to physical 'toy' models of molecules. Computational chemists have also developed software to visualize and render ideas in 3D on computer screens, integrating relevant molecular data to generate dynamic models.

Despite these efforts, the communication of complex 3D information using 2D screens remains a significant challenge. Not only is it difficult for chemists to visualize the finished molecule, but it's also tough to understand the parameters affecting drug performance. This means valuable time and resources can be spent conceptualizing designs that may not be fit for purpose.

To streamline the drug design process and enhance efficiency, LifeArc took a different route — one that encourages all chemists to understand, design, and incorporate 3D concepts and data at the very earliest point during the ideation process.

About the company

Headquartered in London, LifeArc is a medical research charity that turns promising research into new tests, treatments, and devices that change patient’s lives.

Industry

Healthcare, Nonprofits

WHY VR

Why VR?

LifeArc is always looking to optimize ways of working. When lockdown hit in 2020, the need to improve remote collaboration grew stronger. VR was a natural choice but the decision to go with Meta Quest was based on three factors:

Ease of use – Meta Quest’s intuitive controls were key when encouraging staff to adopt VR to develop and study their 3D designs.
Processing power – The Quest 2 was the first VR headset that was portable and powerful enough to visualize multiple protein structures in the same environment.
Pluggability – Software provider Nanome seamlessly integrated Quest headsets with LifeArc’s data infrastructure and expert-generated models. This allowed for a smooth exchange of data during design sessions and more informed decision making.

Learn more

Chido Mpamhanga,
Former Principal Scientist at LifeArc

“

VR is a platform that is possibly going to change not only how we conduct experiments, but the very nature of work itself.

The Solution

Chido Mpamhanga, a former computational chemist who led LifeArc’s data and informatics function teamed up with Principal Scientist Timur Avkiran, to hold open sessions inviting their colleagues to try a headset for the first time. The sessions became a forum for people to discuss the types of tasks they could carry out using the new equipment.

Medicinal chemists started to use Nanome on headsets at the start of their ideation process. Intuitive controls meant that after 20 minutes of orientation, design teams were building immersive molecules for themselves.

Thanks to APIs between the software and existing infrastructure, designers were able to draw their designs in 3D and receive data-powered feedback on their molecules in real time. The need for computational chemists to explain complex equations at play had been minimized as Nanome presented information in an easy-to-understand way.

It wasn’t only drawings that became immersive but sharing them too. As Timur explains: “With Nanome and VR, one person can drive easily and you can have 10 people in there with you. You can teleport them virtually, so they're standing in your shoes, looking from the exact same viewpoint as you.”

These VR design sessions brought between five to 10 people together to simultaneously work on drug designs. “There was a change in interest when people saw how quickly you can ideate and generate new ideas, how quickly you can share those ideas with other people,” says Chido.

The Results

VR has transformed LifeArc’s drug design process. The technology has helped to improve chemists’ spatial awareness between molecules and their targets to create ‘better’ drugs.

Quest headsets have been used on at least five projects including the exploration of protein degradation, the development of new chemical matter to challenge antimicrobial compounds, and they’ve played a vital role in an anti-cancer project.

Since using VR the organization has:

Brought chemists together from London to Lithuania
Empowered chemists to design molecules in 3D
Improved access to data models
Communicated 3D data quicker and more intuitively
Developed more drug-like designs during ideation

ISV FACT FILE

Nanome

Nanome is a VR app that turns molecular models into immersive environments. Its intuitive controls allowed LifeArc to engage with designs throughout the ideation process with minimal training.

For Timur, the software was an exciting platform to explore, one that helped to improve the drug design process and the quality of drugs designed.

“Nanome software allows you all to be in the same virtual room, looking from the same viewpoint, literally standing in one another’s shoes,” says Timur. “It makes communicating ideas around complex 3D structures so much easier.”

Timur Avkiran,
Principal Scientist at LifeArc

“

It just feels great as a scientist to see something you spent the last two years working on floating in the sky in front of you so in a way you can reach out and grab.

LifeArc and VR: How medical researchers are supercharging drug design with data-powered VR