Interactive virtual reality emerges as a new tool for drug design against COVID-19

Bristol scientists have demonstrated a new virtual reality [VR] technique which should help in developing drugs against the SARS-CoV-2 virus - and enable researchers to share models and collaborate in new ways. The innovative tool, created by University of Bristol researchers, and published in the Journal of Chemical Information and Modeling, will help scientists around the world identify anti-viral drug leads more rapidly.

A SARS-CoV-2 enzyme known as the main protease (Mpro) is a promising target in the search for new anti-viral treatments. Molecules that stop the main protease from working - called enzyme inhibitors - stop the virus reproducing, and so could be effective drugs. Researchers across the world are working to find such molecules. A key predictor of a drug's effectiveness is how tightly it binds to its target; knowing how a drug fits into the protein helps researchers design changes to its structure to make it bind more tightly.

Professor Adrian Mulholland from Bristol's School of Chemistry and the study's lead author explained: "We've shown that interactive virtual reality can model how viral proteins and inhibitors bind to the enzyme. Researchers can use this tool to help understand how the enzyme works, and also to see how potential drugs fit into the enzyme. This should help design and test new potential drug leads. We are sharing these models with the whole community."

The Bristol team have developed a virtual framework for interactive 'molecular dynamics' simulations. It is an open source software framework, called Narupa, which uses readily available VR equipment.

In this study, the Bristol team created a 3D model structure of the SARS-CoV-2 Mpro and used interactive molecular dynamics simulations in VR (iMD-VR) to 'step inside' it and visualise molecules binding to the enzyme, in atomic detail. Results showed that users were able to show how a drug molecule fits within the enzyme.

Professor Mulholland added: "There are currently many efforts globally aimed at identifying drug leads for COVID-19. Our iMD-VR tools will be a valuable resource, enabling virtual collaboration for the international drug discovery community, helping to predict how potential drug leads bind to SARS-CoV-2 targets. An exciting aspect is that it also allows researchers to collaborate in new ways: using cloud computing, they can tackle a drug discovery problem together at the same time when in they are in different locations - potentially even in different countries - working simultaneously in the same virtual molecular environment."

"Computational modelling of how drugs bind to the SARS-CoV-2 spike protein has been critical in advancing the global fight against the pandemic. Narupa takes that modelling to an entirely new level with molecular dynamics simulations in virtual reality," said Alison Derbenwick Miller, Vice President, Oracle for Research. "We are delighted that Oracle's high-performance cloud infrastructure supported the development of this innovative framework, and is now helping to advance globally-connected efforts to defeat COVID-19. Growing a connected community of cloud-powered researchers is exactly what Oracle for Research was designed to do."

Helen M Deeks, Helen M Deeks, Helen M Deeks, Rebecca K Walters, Jonathan Barnoud, David R Glowacki, Adrian J Mulholland.
Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease.
J. Chem. Inf. Model. 2020. doi: 10.1021/acs.jcim.0c01030

Most Popular Now

AI-Powered CRISPR could Lead to Faster G…

Stanford Medicine researchers have developed an artificial intelligence (AI) tool to help scientists better plan gene-editing experiments. The technology, CRISPR-GPT, acts as a gene-editing “copilot” supported by AI to help...

Groundbreaking AI Aims to Speed Lifesavi…

To solve a problem, we have to see it clearly. Whether it’s an infection by a novel virus or memory-stealing plaques forming in the brains of Alzheimer’s patients, visualizing disease processes...

ChatGPT 4o Therapeutic Chatbot 'Ama…

One of the first randomized controlled trials assessing the effectiveness of a large language model (LLM) chatbot 'Amanda' for relationship support shows that a single session of chatbot therapy...

AI Tools Help Predict Severe Asthma Risk…

Mayo Clinic researchers have developed artificial intelligence (AI) tools that help identify which children with asthma face the highest risk of serious asthma exacerbation and acute respiratory infections. The study...

AI Model Forecasts Disease Risk Decades …

Imagine a future where your medical history could help predict what health conditions you might face in the next two decades. Researchers have developed a generative AI model that uses...

AI Distinguishes Glioblastoma from Look-…

A Harvard Medical School–led research team has developed an AI tool that can reliably tell apart two look-alike cancers found in the brain but with different origins, behaviors, and treatments. The...

Smart Device Uses AI and Bioelectronics …

As a wound heals, it goes through several stages: clotting to stop bleeding, immune system response, scabbing, and scarring. A wearable device called "a-Heal," designed by engineers at the University...

AI Model Indicates Four out of Ten Breas…

A project at Lund University in Sweden has trained an AI model to identify breast cancer patients who could be spared from axillary surgery. The model analyses previously unutilised information...

Overcoming the AI Applicability Crisis a…

Opinion Article by Harry Lykostratis, Chief Executive, Open Medical. The government’s 10 Year Health Plan makes a lot of the potential of AI-software to support clinical decision making, improve productivity, and...

Dartford and Gravesham Implements Clinis…

Dartford and Gravesham NHS Trust has taken a significant step towards a more digital future by rolling out electronic test ordering using Clinisys ICE. The trust deployed the order communications...