DETROIT – A grant from the National Institutes of Health will help Wayne State University researchers explore new avenues for using computer models to produce medications.

Alice Walker, Ph.D., assistant professor of chemistry in Wayne State’s College of Liberal Arts and Sciences, is leading the $1.8 million National Institute of General Medical Sciences of the National Institutes of Health study, “Computational rational design of carbohydrate and nucleic acid drug scaffolds with multiscale dynamics and AI.”

“Most drug design is done with small organic molecules,” said Walker. “The computation models we have to do this are good, but they have trouble with unusual drug scaffolds like sugars and florescent molecules. Our lab is going to use this grant to develop new computational techniques and apply them to the development of new carbohydrate drugs and fluorescent imaging agents.”

Walker said that computational investigations of carbohydrates, nucleic acids and fluorescent molecules are challenging to simulate without inclusion of complex physics. This study aims to combine simulations, high-quality automated database generation and the development of machine learning models to understand the binding and behavior of carbohydrate-based heparanase inhibitors as possible anti-cancer drug targets, and the photophysical behavior and connection to structure for fluorescent nucleic acids.

“Biological scaffolds can provide new possibilities for hard-to-treat diseases, with fewer side effects and potentially higher potency,” said Walker. “This grant is specifically for new investigators, which is very exciting since it can be challenging for new principal investigators to get grants, especially if they are competing with people who have decades of experience. This grant also ensures that we are free to explore and follow this research this in whatever direction it takes us.”

“R35 awards from the National Institutes of Health are awarded to the most promising investigators who have potential to make important breakthroughs in their research,” said Ezemenari M. Obasi, Ph.D., vice president for research & innovation at Wayne State University. “The research Dr. Walker has proposed could offer new treatment possibilities for diseases that are difficult to treat using new techniques that could have groundbreaking results. I look forward to the outcomes of her important work.”

The award number for this grant from the National Institute of General Medical Sciences of the National Institutes of Health is GM154949.

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