Tag: Drug Discovery

Heads up AWS Batch users! Learn how to get notifications when your job queue gets blocked so you can quickly troubleshoot and keep your workflows moving. Details in our blog.

Interested in performing high-accuracy computational chemistry simulations faster? Check out this new post about Promethium, a solution from QC Ware that leverages AWS to accelerate simulations by up to 100x.

Looking to integrate AWS ParallelCluster into an automated workflow? This post shows how to submit and monitor jobs programmatically with Slurm REST API (code examples included).

Today we’re announcing Research and Engineering Studio on AWS, a self-service portal to help scientists and engineers access and manage virtual desktops to see their data and run their interactive applications in the cloud.

Today, we’re diving deep into the open-source frameworks that move MPI messages around, and showing you how work we did in the Open MPI and libfabrics community lead to an improvement for EFA users – and everyone else, too.

Today we discuss the performance results we saw from the new hpc7a instance, running HPC workloads like CFD, molecular dynamics, and weather prediction codes.

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.

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.

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.