Collaborating for coronavirus drug discovery

Novartis Institutes for BioMedical Research (NIBR) is a global team of scientists that discovers drugs to eliminate disease and alleviate illness. The team is currently working to address some of the world’s biggest public health challenges: finding medicines to combat COVID-19 as well as future forms of the coronavirus that could cause the next pandemic.

The drug discovery process is expensive and lengthy — it takes around ten years to bring a drug to market. Wilian Cortopassi, Senior Expert I in Data Science at NIBR Emeryville, spends his days using computational tools to better understand how drug candidates may interact with critical protein structures in the human body.

To be more productive and help find effective drugs, his team analyzes complex 3D molecular information and comes up with hypotheses that are testable. “To analyze the results in the field, we need to use state-of-the-art tools designed for the job of looking at and interacting with complex three-dimensional objects” he says.

Early-stage drug researchers have traditionally been forced to use 2D representations of 3D molecules to do their work and share their hypotheses with colleagues, many of whom—like medicinal chemists and biologists—do not have the same expertise when it comes to viewing complex molecular structures. Researchers like Cortopassi used to create PowerPoint presentations to show different views of molecular structures, or they would show 3D proteins on 2D computer screens.

Things began to change in 2016, when Glen Spraggon, Director of Structural Biology, at the Genomics Institute of the Novartis Research Foundation (GNF) in La Jolla (a NIBR research institute), put on an Oculus headset and tried a demo of Nanome’s VR software to help his team members better understand the 3D protein structures as well as where drugs bind to activate or deactivate protein targets, thereby modulating the disease. Shortly thereafter, NIBR and Nanome began working together to evolve Nanome’s solution.

Viktor Hornak, Associate Director at NIBR Cambridge says, “With advances in structural biology, bigger and more complex biomolecular structures are being solved.

These 3D structures are difficult to analyze on flat 2D monitors. In VR, one can observe these structures as real 3D objects. The immersion is amazing — one can even step into the molecule and look at it from inside, which was simply impossible using our older 3D visualization technologies. In addition, in VR, all of the space around you becomes your computer screen. We can use all that space for visualizing many different types of data in our discovery research, which is incredibly useful for finding patterns and relationships in the complex and dense information we are working with nowadays.”

Glen Spraggon adds that VR is enabling NIBR to elicit more ideas from different types of scientists. When he first brought in team members to put on Oculus headsets and try the Nanome proof of concept, he says, “There was a certain point where they grabbed the protein and stretched it out and peered inside. And that was it. We realized that VR is a great solution for turning people from passive observers to interacting participants.”