Derisking Affinity Optimization for Macrocycles and Cyclic Peptides: High-Precision Free Energy Simulations across Five Diverse Targets.

Ernest Awoonor-Williams¹, Alexandre Beautrait², Loukas Petridis², Xiaohu Hu²

¹Schrödinger Inc, Cambridge, Massachusetts 02142, United States.

²Schrödinger Inc, New York, New York 10036, United States.

Abstract

Macrocycles and cyclic peptides represent a compelling therapeutic modality for engaging historically challenging biological targets, yet their inherent structural complexity and laborious synthetic demands pose significant hurdles in drug discovery. Given the high resource investment required for macrocyclic synthesis, the integration of rigorous, physics-based computational methods provides a cr…

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