Biography of Abba Leffler
Abba E. Leffler, Ph.D., is a Senior Principal Scientist in the therapeutics group at Schrödinger, where he currently focuses on early-stage drug discovery, integrating computational insights with biological complexity to develop meaningful therapies. Schrödinger provides a physics-based computational platform that accelerates molecule design, enabling scientists in biotech, pharmaceutical, and materials science companies to perform high-fidelity simulations instead of relying on slower, traditional lab-only approaches.
Dr. Leffler’s work at Schrödinger sits at the intersection of chemistry, computation, and biology, using physics-based modeling alongside experimental data to help identify promising drug candidates. He specializes in utilizing artificial intelligence (AI) and computational chemistry tools to expedite the drug discovery process. He has worked at Schrödinger for nearly 10 years.
Education
Abba Leffler received his AB in Chemistry with a Certificate in Applied Mathematics from Princeton University He obtained his doctorate in Neuroscience from the NYU School of Medicine.
As an undergraduate, he was awarded the Robert Thornton McKay prize for physical chemistry, and in graduate school, he received a training grant from the National Institutes of Health.
Published Work
Dr. Leffler’s research has been published in 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, among other notable publications.
His most recent paper, co-authored with other researchers, was published in The Journal of Medicinal Chemistry on the topic of “Discovery of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 Main Protease through Computer-Aided Drug Design.” In this study, Dr. Leffler and fellow researchers used advanced computer-based drug design tools to discover a new compound that can block a key enzyme the coronavirus needs to reproduce. What makes this especially promising is that the drug doesn’t just work on one version of the virus; it appears to work against multiple coronaviruses, including the omicron variant.
After refining the compound through computer modeling and laboratory testing, the team identified a lead drug candidate (“compound 30”) that demonstrated strong antiviral activity in cells and exhibited favorable behavior in early safety and dosing studies in animals. If future testing is successful, this drug could become part of a new generation of treatments designed to help the world respond more quickly and effectively to future coronavirus outbreaks.
Dr Leffler’s other published works include: “Exploiting Solvent Exposed Salt-Bridge Interaction for the Discovery of Potent Inhibitors of SOS1 Using Free-Energy Perturbation Simulations,” “How Does a Small Molecule Bind at a Cryptic Binding Site?”, and “AutoDesigner, a De Novo Design Algorithm
for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of D-Amino Acid Oxidase Inhibitors.”
He has also written chapters in two textbooks and is frequently sought after to share his knowledge on the national stage.
An Inventor
Dr Leffler is also an inventor on multiple patents, including one for a compound currently in clinical trials for the treatment of kidney cancer
Prior Work Experience
Before attending NYU School of Medicine for his doctorate, Dr Leffler worked at D.E. Shaw Research, a pioneering institutional firm that develops cutting-edge computational frameworks by combining custom supercomputers, molecular dynamics simulations, and machine-learning methods to analyze biologically relevant molecules at the atomic scale and accelerate drug discovery. While there, he contributed to advanced molecular modeling.
Giving Back
Abba Leffler is committed to giving back. He donates to Princeton University to support undergraduate life there as part of the Leadership Board of Scharf Family Chabad House. The organization hosts Shabbat dinners, classes, holiday celebrations, and social events, creating a “home away from home” where students of all backgrounds can explore, experience, and deepen their Jewish identity Dr Leffler has also served as an alumni interviewer for ten years at Princeton.
Additionally, during the last year, he has been a volunteer member of his co-op board.
Dr Leffler has given scientific outreach talks at universities and to high schools for the last fifteen years. Over the last five years, he has also begun attending local political meetings to better understand how and where we, as a society, can support conservation efforts for trees and animals.
Personal Life
Dr. Leffler enjoys running and is a member of a club. Last year, he attended his 15th college reunion. His father is retiring at the end of the year after more than 20 years as a New York City public school teacher, specializing in chemistry and computer science.