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11th ICCS - Noordwijkerhout, The Netherlands

11th ICCS - Noordwijkerhout, The Netherlands

May 27-31, 2018

OpenEye will be attending and presenting the following Pre-Conference Workshop:

Orion - CADD on the Cloud

Sunday May 27th 2018, 15:00-17:00, NH Conference Hotel Noordwijkerhout

The cloud will increasingly become the destination for a wide variety of tasks, in computational chemistry and elsewhere. In this workshop we will introduce Orion, OpenEye’s new cloud-native CADD platform. By seamlessly integrating almost limitless computing capacity with well validated workflows and powerful analysis tools Orion substantially increases the scale of problems that can be addressed and makes finding solutions to those problems easy for anyone.

In this workshop we will use Orion to address a frequent problem in medicinal chemistry – using protein structural knowledge to find new lead compounds from a large number of molecules and understanding how these active compounds interact with the protein binding site. To solve this problem effectively we will use a variety of approaches; docking at various levels of accuracy, re-scoring and pose refinement using higher levels of theory. This workflow will proceed from a pool of millions of molecules to produce a few 10’s of high probability candidates for experimental validation.

The ability to set up and monitor a large-scale calculation on the cloud, analyse its results, share that 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.