AWS HPC Blog
Author: Nihit Pokhrel
Nihit Pokhrel is a Partner Solutions Architect at Amazon Web Services, working with HPC and Quantum Computing partners to help them build well-architected solutions. Her background is in computational chemistry focusing in the area of Molecular Dynamics. Nihit specializes in HPC for the Life Sciences industry.
Virtual Screening of Novel Active Drug Compounds on AWS with Orion®
Computer-aided drug discovery (CADD) has been a key player in lowering the cost and speeding up the timeline for drug development. CADD uses high performance computing (HPC) resources to virtually screen databases with billions of molecules. It can speed up the searching of potential drug molecules, and filter out molecules and compounds that are unsuitable. OpenEye Scientific developed Orion®, a cloud-based molecular design platform for CADD. Orion provides computational chemists with virtually unlimited HPC resources. These include data visualization, collaboration, and workflow management tools that help them perform calculations more efficiently. In this post, we describe the Orion architecture on AWS, and it’s capabilities to address the challenges in drug development.