Please join us for a webinar "Conformational Sampling of Macrocycles - Recent Progress" presented by Paul Hawkins, Ph.D., Head of Scientific Solutions on Thursday, December 16, 2016.
Macrocyclic molecules have been shown to be orally bioavailable ligands for targets such as GPCRs and protein-protein interfaces. Greater exploitation of macrocycles in drug discovery has been stymied by a lack of computational methods to investigate their properties, including their conformational space.
Here we present some recent work on conformational sampling of macrocycles that attempts to balance sampling near conformations likely to be relevant to biological activity with the time required for the calculation. Novel approaches to guiding the conformational search by limiting the space in which the search takes place will be presented.
