Threats to human health are a moving target. Viruses evolve. New syndromes emerge. Unfortunately, the timeframe for creating targeted drugs is measured in decades, not days.

Pengyu Ren, assistant professor of biomedical engineering at the university, is among a growing chorus of experts who believe the methods used by the pharmaceutical industry to find new drugs are a failure.

The problem: unrealistic models necessitated by limited computing power.

"They're taking shortcuts, making approximations of physical models," said Ren.

"The promise of rapid, inexpensive computational drug discovery has thus far eluded scientists," Michael Gonzales, life sciences program director at TACC, said. "Pengyu's work is an excellent example of how current advances in computing power are enabling scientists to take a fundamentally different approach to virtual drug discovery."

Using the Ranger supercomputer, Ren and colleagues at the Texas Institute for Drug and Diagnostic Development embarked on an ambitious search for new ways to find useful molecules for medicine, a process called drug discovery. The work has focused on evaluating best practices and applying new methods to 200 proteins that have known drug compounds. Ren believes this methodological shoot-out will lead to a more effective approach to drug discovery that will be adopted by the pharmaceutical industry.

In the meantime, he is using Ranger to understand the relationship between the rigidity of a drug compound and its ability to bind to a target protein, and to search for inhibitors relevant to cancer and heart disease in collaboration with experimentalists at the university.

"The ultimate goal is to develop tools that guide drug discovery," said Ren. "If that works, it will significantly improve our ability to design drug candidates that are more potent with fewer side-effects."

January 17, 2019

Beloved Longhorn and Chemical Engineering Legend John J. McKetta Jr. Dies at 103

John J. McKetta Jr., professor emeritus and dean emeritus at The University of Texas at Austin and namesake to the chemical engineering department in the Cockrell School of Engineering, died Tuesday, Jan. 15 at age 103. Calling UT Austin ... Keep Reading

January 14, 2019

Remembering Former Texas Engineering Dean Earnest F. Gloyna (1921-2019)

Earnest F. Gloyna, former dean of The University of Texas at Austin’s College of Engineering (now the Cockrell School of Engineering), died on Jan. 9 at the age of 97, leaving behind a legacy marked by exceptional leadership and ... Keep Reading

January 03, 2019

Two UT Engineers Elected to National Academy of Inventors

Hal Alper, professor in the McKetta Department of Chemical Engineering, and Alex Huang, professor in the Department of Electrical and Computer Engineering, have been selected as fellows in the prestigious National Academy of Inventors (NAI) for 2018. They are the ... Keep Reading

cover of Texas Engineering magazine with group of students
cover of Texas Engineering magazine with group of students