San Diego, CA
April 2-6, 2018
OpenEye will be attending and presenting at Drug Discovery Chemistry.
Please join us on Wednesday April 4 at 3:10pm as Paul Hawkins, Ph.D., Head of Scientific Solutions from OpenEye presents:
Conformational Sampling of Macrocycles in Solution
Some types of macrocyclic molecules have been shown to be orally bioavailable ligands for targets such as GPCRs and protein-protein interfaces, which requires then to be able to permeate cell membranes effectively. The means by which high molecular weight macrocycles are able to be membrane permeable has been the subject of some recent study, but no clear conclusions have yet been reached. In this presentation we discuss how to model effectively the conformational properties of macrocycles in different environments and how experimental data gathered in solution, particularly from NMR, can be used to improve that sampling.
OpenEye will also be exhibiting. Please visit us at Booth #413. We look forward to seeing you!