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HomeHealthRevolutionizing Drug Discovery Through Data Integration and Molecular Simulations

Revolutionizing Drug Discovery Through Data Integration and Molecular Simulations

Researchers have discovered a new technique that enhances both the speed and effectiveness of drug development. This study brings renewed optimism for the identification of new pharmaceuticals.
A team from the University of Cincinnati College of Medicine and Cincinnati Children’s Hospital has developed a novel approach to boost both the pace and success of drug discovery.

Published on August 30 in the journal Science Advances, this research promises significant advancements in the realm of new drug identification.

“We aim to reduce the duration of drug discovery, changing it from years to mere months,” explained Alex Thorman, PhD, a co-first author and postdoctoral fellow in the Department of Environmental and Public Health Sciences at the College of Medicine.

The researchers integrated two strategies for evaluating potential new drugs. They first utilized a database from the Library of Integrated Network-based Cellular Signatures (LINCS) to simultaneously examine tens of thousands of small molecules that could offer therapeutic benefits. Then, they complemented this process with docking simulations designed to model how these small molecules interact with their protein targets, helping them identify interesting compounds. This method shortened the time needed for preliminary screenings from several weeks to just hours.

Thorman noted that this quicker screening technique not only accelerates drug research but is also more effective in pinpointing potentially promising compounds.

“We expect the accuracy of this method to improve, providing new hope for many individuals suffering from diseases that currently have no cure, including certain types of cancer,” Thorman added.

This approach could also lead to more personalized treatment options in precision medicine, which customizes disease prevention and treatment based on individual differences including genetics, environment, and lifestyle.

“An expedited drug discovery process could significantly impact our ability to address public health emergencies, such as the COVID-19 pandemic,” said Thorman. “It would enable a quicker development of effective drugs.”

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

Corresponding authors of the study were Jarek Meller, PhD, a professor of biostatistics, health informatics, and data sciences at the College of Medicine, and Andrew Herr, PhD, a professor of immunobiology in the Department of Pediatrics at the College of Medicine.

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

This study received partial funding from various grants, including those 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.

All researchers involved also hold co-inventor status on three U.S. patents related to their findings, which have been filed by Cincinnati Children’s Hospital.