Macrocycles are often attractive ligand matter for pharmaceutical projects from natural product optimization, to small molecule or peptide cyclization. Unfortunately significant hurdles still exist both in synthesis and in modelling. Here, we present some of the latest tools we’ve developed to ameliorate these hurdles: automated macrocycle enumeration, conformational scoring, and rigorous free energy calculations.

Accelerating the macrocycle pharmaceutical design pipeline <i>in silico</i>

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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Accelerating the macrocycle pharmaceutical design pipeline in silico