September 16-20, 2018
Orion: A Cloud Environment for Structure-Guided Inhibitor Design
Presented by Christopher I. Bayly, Senior Scientist - OpenEye Scientific, Santa Fe, New Mexico USA
Date: Tuesday, September 18
Location: Kallipateira Meeting Hall, Grand Palace Hotel
The Cloud is becoming a resource of choice for the heavy calculations (such as free energy calculations) that play an increasing role in guiding inhibitor design, allowing the tremendous scalability and elasticity needed especially in industry. But why use the Cloud simply as a service, ferrying your data back and forth from your local environment? Why not “do it all” in the Cloud: conception, computation, and interpretation through to actionable conclusions? Orion is a modeling environment that is built around that concept, seamlessly integrating validated workflows and powerful analysis tools with the Cloud’s almost limitless computing capacity.
In this workshop we will use Orion to address a structure-based lead optimization problem. Starting from a lead structure cocrystal we will conceptualize analogs and filter them using several traditional methods of increasing complexity, interpreting the results and pruning out bad candidates as we go. The resulting short list of candidates will be submitted to short-trajectory MD, after which automated trajectory analysis will help us select a few smaller set to carry forward for free energy calculations. The ability to set up and monitor large-scale calculations on the cloud, analyse the results and analysis and make decisions based on it, all through the same interface (a standard web browser) is extremely powerful. We will illustrate all these capabilities in the course of the workshop.