reference deployment

Discngine 3decision on AWS

Protein-structure repository with a collaborative web-based interface on Amazon EKS

This Quick Start deploys Discngine 3decision to the Amazon Web Services (AWS) Cloud. 3decision is a web-based solution that combines an annotated and searchable protein structure database with a collaborative interface for visualization and structural analytics. It is designed to give molecular modelers, medicinal chemists, and structural biologists a common ground for structure-based drug discovery. For more information, refer to the Discngine 3decision website.

This deployment extends 3decision to the cloud using Amazon Elastic Kubernetes Service (Amazon EKS). Amazon EKS runs the Kubernetes management infrastructure that automates tasks such as patching, node provisioning, and updates. 

Discngine logo

This Quick Start was developed by Discngine in collaboration with AWS. Discngine is an AWS Partner.

  •  What you'll build
  •  How to deploy
  •  Cost and licenses
  •  What you'll build
  • This Quick Start sets up the following:

    • A highly available architecture that spans three Availability Zones.*
    • A virtual private cloud (VPC) configured with public and private subnets, according to AWS best practices, to provide you with your own virtual network on AWS.*
    • In the public subnets:
      • Managed network address translation (NAT) gateways for outbound internet access for resources in the private subnets.
      • Linux bastion hosts in an Auto Scaling group to allow inbound SSH (Secure Shell) access to Amazon Elastic Compute Cloud (Amazon EC2) instances in public and private subnets.
    • In the private subnets, Kubernetes nodes in an Auto Scaling group for 3decision software.
    • Elastic Load Balancing (ELB) for the 3decision application and extract, transform, and load (ETL) configuration panel.
    • Amazon Elastic Kubernetes Service (Amazon EKS) for Kubernetes orchestration of the EKS cluster of 3decision nodes.
    • Amazon Elastic Block Storage (Amazon EBS) for persistent storage of Kubernetes data.
    • Amazon Relational Database Service (Amazon RDS) for 3decision data and structural analysis.
    • Amazon Route 53 for a Domain Name System (DNS) record.

    *  The template that deploys the Quick Start into an existing VPC skips the components marked by asterisks and prompts you for your existing VPC configuration.

  •  How to deploy
  • To deploy this Quick Start, follow the instructions in the deployment guide, which include these steps. The stack takes about 2 hours to launch.

    1. Sign in to your AWS account. If you don't have an account, sign up at https://aws.amazon.com.
    2. Launch the Quick Start. Choose the Region from the top toolbar before creating the stack. You can choose from the following options:
    3. Complete postdeployment steps in the deployment guide.

    Amazon may share user-deployment information with the AWS Partner that collaborated with AWS on the Quick Start.  

  •  Cost and licenses
  • This Quick Start requires a license for 3decision for use in a production environment. To obtain a license, contact Discngine at contact@discngine.com. A license is not required for use in development and test environments.

    You are responsible for the cost of the AWS services and any third-party licenses used while running this Quick Start reference deployment. There is no additional cost for using this Quick Start.

    The AWS CloudFormation templates for this Quick Start include configuration parameters that you can customize. Some of these settings, such as instance type, affect the cost of deployment. For cost estimates, see the pricing pages for each AWS service you use. Prices are subject to change.

    Tip: After you deploy the Quick Start, create AWS Cost and Usage Reports to track costs associated with the Quick Start. These reports deliver billing metrics to an Amazon S3 bucket in your account. They provide cost estimates based on usage throughout each month and aggregate the data at the end of the month. For more information about the report, see What are AWS Cost and Usage Reports?