Quantum Computing Exploration for Drug Discovery on AWS


Quantum Computing Exploration for Drug Discovery on AWS is an open-source solution that allows researchers or quantum computing advocates to design and run computational studies in the field of drug discovery. With the solution, you can access quantum computers via Amazon Braket service, use Amazon Batch for job management, and leverage AWS Step Functions to orchestrate different workflows. The solution helps you to use classical computing and quantum computing resources to evaluate experiment values such as cost, time, performance, etc. Evaluation results are visualized in Amazon QuickSight. The solution comes with built-in code for certain drug discovery problems, such as molecular docking and protein folding, for you to get started with quantum computing in the field.



Hybrid architecture

The solution provides a hybrid architecture that offers flexibility for you to use either quantum computing or classical computing resources, or both. You can evaluate and compare experimental values by testing the same problem with these resources.

Drug discovery use cases

The solution includes code for certain drug discovery use cases. You can learn and customize the code step-by-step in Jupyter Notebook.


The batch-run results are stored in Amazon S3 and visualized with Amazon QuickSight. You can build the customized QuickSight dashboards or use the built-in dashboards.

Technical details

The diagram below presents the architecture you can automatically deploy using the solution's implementation guide and accompanying AWS CloudFormation template.

This solution deploys the AWS CloudFormation template in your AWS Cloud account and provides three parts: notebook experimentation, batch evaluation and visualization.

About this deployment
Est. deployment time
10 mins
Estimated cost
Download implementation guide  Source code  CloudFormation template  Subscribe to RSS feed 
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