March 22-26, 2020
OpenEye will be presenting at the Spring 2020 ACS.
Please join us for the following talk:
Conformational analysis of macrocycles in solution and the solid-state
Date & Time: Monday, March 23, 10:35-11:00AM
Room & Location: 120A - Pennsylvania Convention Center
Presenter: Dr. Paul C. D. Hawkins Head of Scientific Solutions, OpenEye Scientific
Macrocycles have become of greater and greater interest to the drug discovery community over the past decade. Generating conformation ensembles that accurately reflect the behavior of a molecule in solution is a foundational task in drug design as nearly all molecular properties relevant to drug design are measured in solution. Accurate prediction of properties in solution is impossible without an accurate sampling of a molecule’s conformations in solution. We will present our recent work on the use of distance geometry to generate macrocycle conformations that are validated against experimental data from NMR spectroscopy and new methods to analyse and interpret these conformational ensembles. We will pay particular attention to calculating conformational energies in solution using a variety of different levels of theory.
Paul C D Hawkins 1, Charles Avery Sader 1, Stanislaw Wlodek 1
1. OpenEye Scientific Software, Santa Fe, New Mexico, United States
OpenEye will also be presenting Awards to the Winners of the Outstanding Junior Faculty Awards at the COMP Poster Session on Tuesday, March 24.