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When reflecting on her career as a computational chemist, Martha S. Head, Ph.D., can pinpoint the moment when something clicked for her and she knew that chemistry was the field she wanted to pursue.

“I took two years of chemistry in high school,” Head says. “I was in entry level chemistry, and my teacher was talking about how atoms are not solid objects, they’re mostly a vacuum. I can still to this day, remember looking at my desk and having this mind-blowing moment when I realized that this thing that feels so solid is actually made up of mostly nothing.”

In that moment, Head began to realize that chemistry was a lens she could use to understand what makes the world around us. Now, she focuses that lens by using chemistry to develop pharmaceuticals in treating human disease and improving health outcomes.

In honor of her many professional and academic accomplishments, The Graduate School has named Head the recipient of the 2023 Distinguished Alumni Award. She will be recognized at the school’s Ph.D. Hooding Ceremony on Saturday, May 13.

Using Chemistry to Solve Biological Problems

Headshot of Martha S. Head

Head’s path to becoming a computational chemist was not a typical one. She initially intended to be a chemical engineer, attending Washington University in St. Louis for her undergraduate degree. For a variety of reasons, she took a break from her academic pursuits, and after ten years returned to college with the intention of becoming a high school English teacher, pursuing a B.A. in Chemistry at Hamline University.

During her time at Hamline, one of her professors served as a mentor and changed her career trajectory. In her research there, Head discovered that exploring the interface between biology, chemistry, and computation was her true calling.

“As my undergraduate research project, I built a computational model of the process of immune complexes forming, binding to the red cell blood cells, and then being released,” says Head. “We were thinking about systems biology way back in the 1980s, and it just opened this world for me where I approach life as a chemist, but I can take that mindset and apply it to biological problems using computers as a tool.”

Head came to Duke in 1991 as a James B. Duke Graduate Research Fellow. Although she was accepted to several schools, she chose Duke because she felt the university encouraged graduate students to take ownership of their work and co-create new projects, rather than solely contribute to already existing research.

In her time at Duke, Head participated in an interdisciplinary project between the Departments of Chemistry and Computer Science. She developed the algorithms necessary to accurately model and examine the structure of proteins using supercomputers, a process necessary to design drug molecules that target and bind proteins. After completing her degree in 1995, Head received the National Research Council Fellowship, and continued her research at the Center for Advanced Research in Biotechnology.

The Long Path of Drug Discovery

Dean Barbour hands alumni award to Dr. Head

In 1997, Head began a decades-long career at multinational pharmaceutical and biotechnology company GlaxoSmithKline (GSK). She started as a computational chemist and quickly moved on to impressive leadership roles, including Senior Director of Computational Chemistry across the United States, and Head of Insights from Data.

She fondly recalls her early days as a manager at GSK in Philadelphia, where she led her team through the long process of drug discovery.

“Drug discovery follows this forward path, where you first identify a biological hypothesis,” says Head. “If I interact with this protein, turn it off, turn it on, that’s going to have an impact with disease. We start there, and then turn to experiments where you can look for molecules that interact with proteins in useful ways, and optimize them.”

Eventually, this work can lead to the creation of a pharmaceutical treatment to be tested in a clinical trial, but Head says few experiments make it that far. Head’s team was responsible for using any computational tools they could think of to move a project from research to clinical trial.

Throughout her career, Head has led or participated in a wide range of significant efforts, including co-designing the ATOM partnership, a unique public-private collaboration between the U.S. Department of Energy, the National Cancer Institute, University of California San Francisco, and GSK. The project harnessed the power of supercomputing, artificial intelligence, and data analytics to fuel an engineering approach to biology to accelerate drug discovery. The project culminated in a presentation to the National Strategic Computing Initiative at an anniversary workshop sponsored by the White House.

Building Molecules, and Building Teams

As a chemist, Head studies how to build molecules to address biological problems, but as a leader and mentor, she works to build and develop people to be successful in addressing challenges. Her philosophy, she says, is to “build a team that can be high functioning, and that can create individuals who bring their expertise to the table and thrive independently, but also bring a mindset and culture of working as a team so that we can become stronger than our single parts.”

Head left GSK in 2018 to pursue new professional ventures, serving as the Director of the Joint Institute for Biological Sciences, a collaborative research effort between Oak Ridge National Laboratory and the University of Tennessee. In 2022, she returned to the pharmaceutical industry, currently serving as Executive Director of Computational and Data Sciences at Amgen, Inc. There, she will continue research in developing pharmaceuticals to combat human disease.

Head says that receiving the 2023 Distinguished Alumni Award means a great deal to her.

“It means that I feel seen,” she says. “I feel like it’s a tangible symbol that the long journey I’ve taken has had value.”  

For the 70% of Americans who take a daily prescription to manage and treat disease, the role that Head has played in advancing drug discovery has great value indeed.