Skip to content

Study combines data and molecular simulations to accelerate drug discovery

Researchers at the University of Cincinnati College of Medicine and Cincinnati Children’s Hospital have discovered a new method to increase both the speed and success rates of drug discovery.

The study, published August 30 in the journal Scientific advancesoffers renewed promise when it comes to discovering new drugs.

“The hope is that we can accelerate the drug discovery process from years to months,” said Alex Thorman, PhD, co-lead author and a postdoctoral fellow in the School of Medicine’s Department of Environmental and Public Health Sciences.

The researchers combined two methods to screen for potential new drugs. First, they used a Network Library of Integrated Cellular Signatures (LINCS) database to simultaneously screen tens of thousands of small molecules with potential therapeutic effects. They then combined the search with targeted docking simulations used to model the interaction between small molecules and their target proteins to find compounds of interest. This accelerated the work time from months to minutes, reducing the weeks of work needed for initial screening to an afternoon.

Thorman said this faster method of screening compounds that could become drugs speeds up the drug research process. But it’s not just speed that’s crucial.

He added that this new approach is more efficient in identifying potentially effective compounds.

“And the accuracy will only improve, and we hope it will offer new hope to many people suffering from diseases with no known cure, including those with cancer,” Thorman said.

It can also create more targeted treatment options in precision medicine, an innovative approach to tailoring disease prevention and treatment that takes into account differences in people’s genes, environments and lifestyles.

“An accelerated drug discovery process could also be a game-changer in the ability to respond to public health crises, such as the COVID-19 pandemic,” Thorman said. “It could accelerate the timeline for developing effective drugs.”

The other co-first authors were Jim Reigle, PhD, a postdoctoral researcher at Cincinnati Children’s Hospital, and Somchai Chutipongtanate, PhD, an associate professor in the Department of Environmental and Public Health Sciences in the School of Medicine.

The study’s corresponding authors were Jarek Meller, PhD, professor of biostatistics, health informatics and data sciences in the School of Medicine, and Andrew Herr, PhD, professor of immunobiology in the School of Medicine’s Department of Pediatrics.

Other co-investigators were Mario Medvedovic, PhD, professor and director of the School of Medicine’s Biostatistics and Bioinformatics Services Center, and David Hildeman, PhD, professor of immunobiology at the School of Medicine. Both Herr and Hildeman have teaching research laboratories at Cincinnati Children’s Hospital.

This research was supported in part by grants from the National Institutes of Health, a Department of Veterans Affairs Merit Award, a UC Cancer Center Pilot Project Award, and a Cincinnati Children’s Hospital Innovation Fund Award.

Those involved in the research are also co-inventors on three U.S. patents related to their work that have been filed by Cincinnati Children’s Hospital.

Leave a Reply

Your email address will not be published. Required fields are marked *