Virtual screening is a foundational early-stage triage method in hit discovery. It enables the efficient evaluation of millions, and sometimes billions of synthetically accessible compounds by applying a funnel-like workflow.

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.