Kontoyianni is a Professor at Southern Illinois University, School of Pharmacy. She holds a PhD in computational chemistry from the University of North Carolina, Chapel Hill, where she worked under the supervision of Professor Phil Bowen. After a post-doctoral fellowship with Professor Terry Lybrand at the University of Washington, she joined Zymo Genetics, where she used computational methods in support of osteoporosis. She then moved to Research & Development of Fortune 500 companies, such as Johnson & Johnson and Procter & Gamble, applying structure-based design to various therapeutic targets ranging from hit to lead optimization. In her most recent post, she was the Head of Drug Discovery at Crystax, a fragment-based biotechnology firm in Barcelona. She sits on the editorial board of several journals, holds seven patents, is a clinical consultant, panelist for the European Commission large scale grant application proposals, NIH reviewer for Small Business and Technology Transfer in Drug Discovery and Development, and adjunct faculty at the European University Cyprus, Department of Life Sciences.