The topic of our June round-table workshop (Thursday June 23, 2022, 1:00 PM EDT) was a discussion of Molecular Conformation via NMR.
Dr. Mikhail “Misha” Reibarkh (Sr. Principal Scientist at Merck & Co, Inc, Rahway NJ) lead the panel that includes Dr. Amber Balazs (Associate Director at AstraZeneca, Waltham MA), Dr. R. Thomas Williamson (Yousry Sayed Distinguished Professor of Chemistry, UNC Wilmington, Wilmington, NC) and Dr. Donovon Adpressa, (Principal Scientist at Loxo Oncology at Lilly, Boulder CO).
NMR is an information-rich technique that provides information about molecular structure, configuration, and conformation. Understanding molecular conformation of ligands is critical for the discovery and development of new therapeutic compounds. Conformation of macrocyclic molecules, while presenting specific challenges, is of a particular interest due to a resurgence in the exploration of macrocyclic compounds as potential therapeutics. We will provide several examples of modern methods that combine NMR data and computation to determine conformation of small molecules as well as peptidic and non-peptidic macrocycles.