AWS HPC Blog
Tag: Drug Discovery
Running protein structure prediction at scale using a web interface for researchers
Today, we’ll show you our open-source sample implementation of a web frontend and cloud HPC backend to support researchers using AI tools like AlphaFold for drug discovery and design.
How Evolvere Biosciences performs macromolecule design on AWS
In this blog post, we catch a glimpse into drug discovery to see how Evolvere Biosciences has deployed a customized architecture w/ AWS Batch and Nextflow to quickly and easily run its macromolecule design pipeline.
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.