OpenEye Scientific Helps Pharmaceutical Companies Speed Drug Discovery Using AWS


OpenEye Scientific Software is a developer of drug discovery software headquartered in Santa Fe, New Mexico, with offices in Boston, Massachusetts; Cologne, Germany; Strasbourg, France; and Tokyo, Japan.

Challenging research. Determined experienced scientist working with her microscope and wearing a uniform

Previously, our customers needed HPC clusters for their computational chemistry capabilities. Using Orion on AWS, all they need is a browser and they can get going on their research."

Matthew Geballe
Vice President of Product, OpenEye Scientific Software

Striving to Meet the Demand for Accelerated Drug Research

Speed and efficiency are critical in the pharmaceutical industry, where companies strive to discover new drugs and bring them to market as fast as possible so patients can receive the best treatment. In an era where it takes an average of 10 years to bring a new drug to market, the ability to move quickly is critical.

However, achieving that goal can be difficult for companies that rely on traditional high-performance computing (HPC) clusters housed in data centers. “Life sciences organizations have fewer scientific developers available right now, so it is a big challenge for them to build and utilize the latest scientific applications on research clusters at scale,” says Matthew Geballe, vice president of product at OpenEye Scientific Software (OpenEye). OpenEye, a provider of computational drug discovery software, counts pharmaceutical giants Pfizer and Merck among its customers. “Our customers need large amounts of compute capacity, but in burst capacities that do not fit well with fixed in-house resources,” Geballe adds.

OpenEye customers are also increasingly seeking new and better ways to share computational drug data inside and outside their organizations. “The default method of sharing data has been emailing files back and forth,” states Geballe. “This is not a good way to share chemical data – it’s a huge waste of time.” In addition, OpenEye and its customers are trying to find ways to reduce operating costs. “We want to spend our resources on our software, not managing a data center,” says Geballe. “Similarly, pharmaceutical companies want to invest in drug research and development, not building cloud-native platforms.”

Taking Away Customers’ Pains with an AWS-Based Drug-Design Platform

Because OpenEye sought to help its customers accelerate their research and cut costs, the organization decided to move its software to the cloud. “We needed larger amounts of compute as our customer base grew, and we realized we could address that and take away our customers’ HPC and IT pains by putting our technology in the cloud,” says Geballe. OpenEye chose Amazon Web Services (AWS) as its cloud provider. “We chose AWS because it was by far the most mature cloud technology,” states Geballe.

OpenEye then built Orion, a software-as-a-service (SaaS) computer-aided drug-design platform, on AWS. Using Orion, chemists at pharmaceutical firms can create, share, model, calculate, visualize, analyze, and organize chemical collections of different sizes and complexities. Orion uses AWS to give companies highly scalable, maintenance-free access to up to hundreds of thousands of processors. Major pharmaceutical companies are using Orion to perform cloud-native computational chemistry for drug research and development.

Orion runs on Amazon Elastic Compute Cloud (Amazon EC2) instances and takes advantage of AWS Auto Scaling to automatically monitor compute capacity and adjust it as needed. OpenEye also uses Amazon EC2 Spot Instances – spare compute capacity available at a discount compared to on-demand prices. Additionally, Orion relies on AWS Identity and Access Management (IAM) to control access to AWS services, and AWS CloudFormation templates to provision resources. “We’ve taken a cloud-native approach to Orion, and we rebuilt everything in our software to work successfully on AWS,” says Geballe. Demonstrating its commitment to AWS, OpenEye also became a Technology Partner in the AWS Partner Network (APN), a program that provides organizations with business, technical, marketing, and go-to-market support.

Deploying 100,000 Processing Cores in Days Instead of Months

By running Orion on the AWS Cloud, OpenEye Scientific spends more time on development and less time on platform management. “We can offload the management of our Orion platform to AWS, so we can focus on doing what we do best – developing drug-design software and adding new features to it,” Geballe says. “Without AWS, we would probably still be developing Orion.”

Using Orion for drug discovery and development, OpenEye customers can accelerate drug-discovery efforts. “Previously, our customers needed HPC clusters for their computational chemistry capabilities. Using Orion on AWS, all they need is a browser and they can get going on their research,” says Geballe. “As a result, pharmaceutical companies can do their research faster and make smarter decisions faster. Many of their barriers to research, such as scale and access to resources, have been removed through Orion.”

Now, instead of spending time setting up and managing an HPC infrastructure, OpenEye customers can implement complete research data centers in weeks instead of months. “Our customers can deploy 100,000 cores in a few days, instead of the six months it would typically take,” says Geballe. “They don’t need to build and install an HPC cluster. With that kind of scale, they can think about doing new and exciting things when it comes to research, instead of thinking ‘one day we could possibly do that.’” OpenEye customers are also able to evaluate drug-discovery software tools more quickly. “One of our early adopters wanted to evaluate some software. They simply loaded it into Orion and conducted the evaluation in less than a week. That would typically take months,” Geballe says.

Cutting Costs by $800,000 a Year

OpenEye Scientific is saving money by taking advantage of Amazon EC2 Spot Instances to use unused Amazon EC2 capacity at a discounted cost. “By using Amazon EC2 Spot Instances, we save more than $800,000 annually,” says Geballe. “Our customers benefit from that cost savings as well, because EC2 Spot Instances give them the ability to be more flexible. Whether they need to execute simple chemical filtering s in milliseconds or perform complex chemistry operations taking many hours, they now have the cost flexibility they need.”

In addition, Orion users are better able to share drug data internally. “Chemists need to work on developing drugs, not struggling to upload electronic records. With Orion, they can more easily view encrypted chemical data from the same source,” says Geballe. “This especially benefits contract research organizations that outsource some of the chemistry operations but still need to have data visible to everyone in the company.”

As OpenEye Scientific continues to refine the Orion platform, it will lean on AWS. “We have a great mutual partnership with AWS,” says Geballe. “We have done user interface feedback and beta testing for AWS, and we have benefited from AWS Support throughout our development of Orion. We could not have built and launched this platform without interacting closely with AWS through the APN program.”

About OpenEye Scientific

OpenEye Scientific Software is a developer of drug discovery software headquartered in Santa Fe, New Mexico.

Benefits of AWS

  • Helps pharmaceutical companies deploy 100,000 cores in a few days instead of six months
  • Saves $800,000 annually by using Amazon EC2 Spot Instances
  • Accelerates drug research and development
  • Enables easier sharing of chemical data within drug companies

AWS Services Used

Amazon EC2

Amazon Elastic Compute Cloud (Amazon EC2) is a web service that provides secure, resizable compute capacity in the cloud.

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Amazon EC2 Spot Instances

Amazon EC2 Spot Instances let you take advantage of unused EC2 capacity in the AWS cloud. Spot Instances are available at up to a 90% discount compared to On-Demand prices.

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AWS Auto Scaling

AWS Auto Scaling monitors your applications and automatically adjusts capacity to maintain steady, predictable performance at the lowest possible cost.

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AWS Cloud​Formation

AWS CloudFormation provides a common language for you to describe and provision all the infrastructure resources in your cloud environment.

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