San Diego, CA
April 9-11, 2019
OpenEye will be attending and presenting the following talks at Drug Discovery Chemistry:
Tuesday, April 9 at 4:40-5:10pm
Plenary Technology Spotlight:
Molecular modelling for the masses: Orion
Paul Hawkins, Ph.D., Head of Scientific Solutions, OpenEye
The advent of cloud computing has been transformative for many fields that utilize computation, including drug discovery. The cloud offers robust, elastic, and scalable compute resources through a browser, decreased IT overhead, costs, and time to obtain actionable results. In this presentation I will illustrate how the cloud, and in particular OpenEye’s web-based platform Orion, is democratizing molecular modelling by providing easy to use access to cutting-edge molecular design tools coupled with essentially unlimited compute resources. Specific examples of solutions enabled by Orion will include very large-scale searching of compound libraries using shape similarity for rapid lead discovery and molecular dynamics in structure-based lead optimization.
Wednesday, April 10 at 3:10pm
Exploring conformational space of macrocycles: From the solid state to solution.
Paul Hawkins, Ph.D., Head of Scientific Solutions, OpenEye
Stan Wlodek, Senior Scientific Developer, OpenEye
The conformational space of macrocycles is often complex and difficult to explore reliably through calculation. To date tools for conformational sampling of macrocycles have been validated almost exclusively against conformations from the solid state. This approach is straightforward and provides confidence that a tool generates conformations suitable for use in structure-based design, but does not provide performance data on generation of conformations in solution, where the vast majority of pharmaceutically relevant data is obtained. Here we describe a recently developed approach to macrocycle conformation sampling, and show how it was validated against conformations from the solid state. We then show how the same methodology can incorporate structural data from solution and be used to solve NMR structures of macrocycles in solution.
OpenEye will also be exhibiting. Please visit us at Booth #313. We look forward to seeing you!