Brain Gain: ‘Virtual Neurons’ Power Drug Discovery for Parkinson’s, Alzheimer’s

by Isha Salian

More than 50 million people are afflicted with Alzheimer’s and Parkinson’s diseases worldwide — a figure that’s growing as the average age of the global population rises. Yet effective treatments for nervous system disorders remain elusive due to the complexity of the human brain.

Drug development requires scientists to identify a molecule that interacts with a target protein and alters the progression of a disease. Though many researchers are hard at work to find cures for neurodegenerative disorders, it’s difficult to determine which biomarkers indicate how quickly the disease is progressing, or whether the drug is working.

NeuroInitiative, a startup with operations in Florida and Massachusetts, is using GPU computing to create simulations of neural pathways — in essence, a “virtual neuron” — to help researchers test hypotheses about how a potential drug molecule will interact with the body.

The simulations allow scientists to take a four-dimensional tour inside a virtual neuron and understand its complexity. They can also modify factors within the neuron, providing visual insight that helps researchers figure out which drugs could work best for particular patients.

“The biology of Parkinson’s and Alzheimer’s diseases is incredibly dynamic and complex, which provides a great application for computer simulation,” said Andy Lee, co-founder and chief technology officer at NeuroInitiative. Speedups from NVIDIA GPUs allow “startups like us to tackle these critical medical needs.”

NeuroInitiative runs its simulations on NVIDIA Tesla V100 GPUs through the Microsoft Azure cloud platform. The software uses the NVIDIA CUDA toolkit, and cranks up to more than 100,000 CUDA cores during peak periods.

Harnessing NVIDIA GPUs in the cloud gives the researchers flexible, pay-as-you-go access to the virtual machines. They can crank up their usage during the most demanding simulations, then wind it down and spend weeks analyzing the results before gearing up for the next one.

NVIDIA GPUs allow them to perform compute-intensive simulations that could cut the 12-20 year drug development period for a new treatment in half, estimates Lee.

“We’re heading toward testing hypotheses in minutes, which speeds up the iteration of ideas and, ultimately, cures,” said Lee.

NeuroInitiative has already identified more than 25 promising drug candidates for Parkinson’s treatment that will be tested in the lab. The top compounds could be ready for human clinical trials in just three years, he estimates.

Lee said virtualized GPUs have allowed his team “to scale in minutes to levels which just a few years ago would have required access to a handful of supercomputers around the world.”

To learn more, watch Lee’s GTC talk, Identifying New Therapeutics for Parkinson’s Disease.