Scientists rely on experimental and computational techniques to reveal, refine, and validate molecular structures, ensuring targets are ready for structure-based modeling and enabling the translation of molecular insight into new medicines.

In our recent Nature Communications paper, we describe a novel computational strategy that led to the discovery of three distinct chemical series optimized for both potency and selectivity.

BY Aleksey I. Gerasyuto, Ph.D. & Jennifer Knight, Ph.D.

FEP+ allowed us to break into new chemical space, ultimately resulting in the discovery of SGR-4174, our IND-ready SOS1 inhibitor. 

BY Abba E. Leffler, Ph.D.