PhD Student Presents Research at 2022 Computational Chemistry Gordon Research Conference

Hannah Baumann, a pharmacological sciences PhD student at the UC Irvine School of Pharmacy & Pharmaceutical Sciences, recently presented her research on improving the accuracy of potency prediction in drug discovery at the 2022 Computational Chemistry Gordon Research Conference in Castelldefels, Spain.

The theme of this year’s conference was “Multiscale Modeling of Complex Systems: Methods and Applications,” and aimed to discuss new methods and applications, breakthroughs, and challenges in computational chemistry. The conference hosted a broad audience of both academia and industry, early career as well as more experienced scientists.

Baumann’s presentation, Broadening the Scope and Improving the Accuracy of Potency Prediction in Drug Discovery, focused on her research of developing a method to predict the potency of a potential drug before it is made for experimental testing.

“Accurate potency predictions can help chemists in drug discovery prioritize the synthesis of new molecules and improve discovery timelines,” explains Baumann. “Our method addresses a common limitation of standard approaches that require potential drugs being compared to be similar. With our method, the potency of diverse molecules can be predicted, broadening the domain of applicability of the method, allowing researchers to consider far more diverse possible compounds and to screen these ideas computationally.”

During her visit to Europe, Baumann also had the opportunity to present her research to various computational chemistry teams at a number of pharmaceutical companies, including Janssen in Belgium and Bayer, Boehringer-Ingelheim, and Merck KGaA in Germany.

“It was great to meet and talk to so many different scientists and to learn from their work experience,” says Baumann. “It was very special to see young professionals excited about their work in drug discovery and to see that same excitement still shining through scientists with many years of industry experience.”

Baumann is a fifth-year PhD student who works in the Mobley Lab. A German native, Baumann specifically sought out the Mobley Lab when applying to PhD programs because she wanted to learn from Dr. David Mobley, professor of pharmaceutical sciences and chemistry, and his expertise in binding free energy calculations.

The Mobley Lab focuses on applying computational and theoretical methods to understand and quantitatively predict fundamental biological processes such as protein-ligand binding, solvation, and solubility. They seek to provide an atomically detailed understanding of these processes at a level of accuracy that can be useful in industrial applications.

“Dr. Mobley has been very supportive throughout my PhD program,” says Baumann. “He put me on a project that very well fit my research interests and got me very excited. His close collaborations with the pharma industry have given a good picture of what jobs outside of academia would look like. I’ve learned a lot from his experience in my area of research, with Dr. Mobley being great at explaining complex things in a way that’s easy to understand.”

“Hannah has been a part of my lab for four years now,” says Mobley. “She’s an absolutely top-notch graduate student who joined us knowing exactly what she wanted to do. Between her hard work, her can-do attitude, and her many talents, Hannah has been extremely productive from early in her graduate work and has helped us launch several industry collaborations. I’m delighted her work has attracted much interest from the pharmaceutical industry.”

“Dr. Mobley always supports us in our careers,” says Baumann. “Last year, when he was asked to give a talk at a conference, he asked the organizers whether I could give the talk instead since I would benefit more from giving a talk at a conference than he would. The Mobley Lab has been a very supportive community, sharing research struggles over lunch, having fun at game nights, and hosting bonfires at the beach.”

After she completes her program, Baumann plans to work as a computational chemist in the pharmaceutical industry, applying methods similar to the ones developed in the Mobley Lab to help discover new medications.

“Working in a team of scientists from different research areas, such as biologists, chemists, and pharmacologists, with the common goal of developing a new drug sounds like a very exciting job to me, and I’m looking forward to learning many new things in whatever comes next!”

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