Drug Discovery

Tap into the Latest Advances in Drug Research with AI and Accelerated Computing

From searching a seemingly endless molecule database to simulating how these molecules interact with the human body’s complex biochemistry, NVIDIA-powered solutions enable pharmaceutical companies to improve analysis, efficiency, and scalability.


New Approaches to Drug Design and Development

NVIDIA’s Scientific Computing Platform to Fight the Global Pandemic

HPC Takes on Coronavirus

Simulation, AI, data analytics, and visualization come together on NVIDIA’s scientific computing platform to fight the global pandemic.  

NVIDIA’s Scientific Computing Platform to Fight the Global Pandemic

Cheaper, Faster Preclinical Drug Discovery

Schrödinger, using its GPU-powered platform, helps pharmaceutical companies improve the speed and accuracy of drug discovery efforts.

GPU-Powered Summit Supercomputer & AutoDock

Two Billion Simulations in 24 Hours

Using the GPU-powered Summit supercomputer and AutoDock, Oak Ridge National Laboratory researchers conduct years’ worth of COVID-19 research in hours.

NVIDIA GPUs on Azure

Researchers Seek Atomic Keys to Lock Down COVID-19

Using NVIDIA GPUs on Azure, UC Riverside studies quantum forces to determine the likelihood a virus will bind with a ligand, speeding the work of pharmaceutical companies seeking treatments.

Elix’s Uses a Variety of Neural Networks

Elix’s AI Fix for Drug Discovery

Elix uses a variety of neural networks to rapidly narrow down the field of potential molecules, allowing researchers to reserve physical tests in the lab for a smaller subset of molecules.

Computational Chemistry at GTC Digital

Computational Chemistry at GTC

At GTC, researchers from institutions like Lawrence Argonne National Labs and Schrödinger share their latest research in applying AI and HPC to various areas of drug discovery.

Latest Drug Discovery Webinars

AI Powered Computational Chemistry are Playing Key Roles in the Fight Against COVID-19

GPU-Accelerated Drug Discovery Methods and Applications

In this webinar, learn how molecular dynamics simulations and AI-powered computational chemistry are playing key roles in the fight against COVID-19, providing atomic-scale insights to viral mechanisms, including virus-to-cell fusion, viral protein function, and ultimately possible therapeutics.


Supercharging COVID-19 Research with DGX A100

Argonne National Labs, as part of the COVID-19 HPC Consortium and the first to purchase NVIDIA DGX™ A100 in May of this year, is using their system to help researchers explore COVID-19 treatments, vaccines, and the spread of the virus.

Learn about the progress achieved by Argonne National Labs and how other consortium GPU-accelerated systems are being used in several research projects.

Solutions for Every Phase of Drug Research

NVIDIA Clara™ Discovery, a GPU-accelerated computational drug discovery platform, combines AI, data analytics, simulation, and visualization to support cross-disciplinary workflows in drug design and development. Using Clara Discovery, researchers can apply high performance computing applications, pre-trained AI models and domain specific application frameworks in the areas of genomics, protein structure determination, virtual drug screening, medical imaging, natural language processing, and more.

High Performance GPU Accelerated Applications
DGX A100 Enables Researchers to Simulate the Complexities of Molecular Dynamic

Powering Data-Driven Pharma R&D

Built with NVIDIA A100 Tensor Core GPUs, NVIDIA DGX A100, is the world’s most advanced AI system, delivering 5 petaFLOPS of performance. Purpose-built for all accelerated computing workloads at scale, the unprecedented computing power of DGX A100 enables researchers to simulate the complexities of molecular dynamics and perform virtual drug screenings in less time.  

Stay Up to Date with the Latest Drug Discovery News from NVIDIA