Category: Industries

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.

Seismic imaging is the process of positioning the Earth’s subsurface reflectors. It transforms the seismic data recorded in time at the Earth’s surface to an image of the Earth’s subsurface. This is done by back-propagating data from time to space in a given velocity model. Kirchhoff depth migration is a well-known technique used in geophysics for seismic imaging. Kirchhoff time and depth migration produce an image with higher resolution and generate an image of the subsurface for a subset class of the data, providing valuable information about the petrophysical properties of the rocks and helps to determine how accurate the velocity model is. This blog post looks at the price-performance characteristics computing Kirchhoff migration methods on GPUs using Nvidia’s GPU-optimized code.

This post references AWS ParallelCluster. Check out AWS Parallel Computing Service (AWS PCS), our new managed Slurm service for running HPC and AI workloads on AWS. Molecular dynamics (MD) is a simulation method for analyzing the movement and tracing trajectories of atoms and molecules where the dynamics of a system evolve over time. MD simulations […]