Abba Leffler
Senior Principal Scientist, Computational Chemistry, and Pharmaceutical and Biotechnology industries in New York
Abba E. Leffler, Ph.D., has pursued a career guided by a deep interest in the connection between computation and biology. As a Senior Principal Scientist in the therapeutics group at Schrödinger, he works to advance the discovery of new medicines by integrating data-driven modeling with experimental science. His focus is on early-stage drug discovery, where the goal is to identify molecules that could eventually become safe and effective treatments. Schrödinger’s computational platform, based on physics and molecular simulation, supports researchers across biotechnology, pharmaceuticals, and materials science in designing molecules more efficiently and accurately.
Dr. Leffler’s research approach brings together chemistry, biology, and computer modeling to uncover new therapeutic possibilities. By utilizing physics-based simulations and artificial intelligence, he helps predict molecular interactions that would otherwise require years to observe through traditional laboratory work alone. His expertise in computational chemistry has contributed to the improvement of the analysis and refinement of potential drug compounds. Over nearly a decade at Schrödinger, he has contributed to projects that combine scientific accuracy with innovation, ensuring that computational science plays a meaningful role in the discovery of new therapies.
Dr. Leffler began his academic training at Princeton University, earning an AB in Chemistry along with a Certificate in Applied Mathematics. His undergraduate excellence was recognized through the Robert Thornton McKay Prize for physical chemistry. He continued his education at the NYU School of Medicine, where he earned a Ph.D. in Neuroscience and received support through a National Institutes of Health training grant. His background in both quantitative and biological sciences continues to shape his work at the intersection of multiple disciplines.
His research has appeared in several leading journals, including Science, The Journal of Medicinal Chemistry, The Journal of Neuroscience, ACS Medicinal Chemistry Letters, The Journal of Chemical Information and Modeling, and Proceedings of the National Academy of Sciences. One of his most recent and well-known studies, published in The Journal of Medicinal Chemistry, focused on the “Discovery of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 Main Protease through Computer-Aided Drug Design.” In this project, Abba Leffler and his collaborators used computer simulations to identify a compound that blocks an enzyme essential to the coronavirus’s ability to reproduce. The compound, known as “compound 30,” showed potent antiviral activity in cellular tests and promising results in early safety and dosing studies in animals. The research demonstrated how computational tools can aid in designing antiviral drugs capable of targeting multiple variants, including the Omicron variant.
Portfolio: https://abbalefflerny.com/