"Conformational Sampling of Macrocycles: The State of the Art" was presented by Paul Hawkins, Ph.D., Head of Scientific Solutions on Tuesday, July 25, 2017 at 1pm ET / 10am PT (US). A recording of the webinar is available below.
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 extensive validation of a rapid, atom-based method for macrocycle conformational sampling (OMIGEN), using datasets drawn from the CSD and the PDB. We compare the performance of OMIGEN to other approaches to the same problem to identify some of the strengths and weaknesses of the different algorithms.