A Powerful New Tool for Personalized Medicine

An AI-powered tool designed to help scientists create better, more targeted medicine for people with everything from cancer to Alzheimer’s disease is under development at UB. 

Tom Grant.

“We wouldn’t be able to do this level of computation without Empire AI’s supercomputer.” ~Thomas Grant

“The basic idea is that we’re revolutionizing how we study proteins in their natural environment,” says structural biologist Thomas Grant, PhD ’13, BS ’07, who received a $2.18 million federal grant to develop the tool. “Proteins are constantly moving and changing shape. We need to see them in action to really understand how they work and how to design drugs that target them effectively.”

The tool, called SWAXSFold, is built around an advanced type of X-ray called SWAXS. Using SWAXS, scientists can extract information about proteins dissolved in water at room temperature, just like they are in human cells. However, says Grant, the results are challenging to interpret.

SWAXSFold aims to provide more precise information by integrating SWAXS data into an AI model inspired by AlphaFold, a Nobel Prize-winning program that predicts protein structures from amino acid sequences. The downside of AlphaFold is that it can’t determine which shapes proteins actually take under specific conditions. SWAXSFold closes that gap by anchoring predictions in experimental data.

According to Grant, no one has done this before—partly because they didn’t have the computing power of Empire AI, New York’s $500 million research consortium advancing AI for the public good. Grant is using Empire AI’s supercomputer, located at UB, to train and validate SWAXSFold. “We wouldn’t be able to do this level of computation without it,” he says.

The research is important for drug discovery because drugs need to bind to the actual shapes proteins take in a person’s body. This is especially important for proteins that are hard to develop drugs against, such as cancer-causing proteins that constantly morph.

Even more promising, Grant says new tools are being developed to show how disease-causing mutations reshape proteins. “If we can see exactly how a mutation alters a protein’s shape and function,” he explains, “we can design therapies targeted to that specific change”—bringing personalized medicine one step closer to reality.