Using Docker Compose for the Simple Deployment of an Integrated Drug Target Screening Platform

Area of Science:

• Bioinformatics
• Computational Biology
• Software Engineering

Background:

• Docker containers isolate software, aiding reproducible research.
• Current Docker practices often require complex setups for multi-tool workflows.
• Integrating multiple scientific tools into a single environment is challenging.

Purpose of the Study:

• To demonstrate Docker Compose for simplifying the deployment of integrated scientific software workflows.
• To provide a streamlined solution for managing dependencies and configurations of multiple Docker containers.

Main Methods:

• Utilized Docker Compose to define and manage multi-container applications.
• Developed a Docker Compose setup for a drug target screening platform with five integrated web applications.
• Showcased a simplified deployment process using Docker Compose.

Main Results:

• Successfully deployed a complex drug target screening platform with five applications and shared infrastructure.
• Achieved integrated deployment of multiple Docker containers with a unified setup routine.
• Reduced deployment complexity to just two lines of code.

Conclusions:

• Docker Compose effectively mitigates challenges in deploying integrated scientific software workflows.
• This approach significantly simplifies the setup and management of complex bioinformatics platforms.
• Enhanced reproducibility and accessibility of sophisticated scientific tools through simplified deployment.