Integrative Drug Discovery Platform: A Modular Approach for Efficient and Automated Virtual Screening.

This paper presents a drug development platform based on virtual screening technology. The platform integrates key components such as pocket prediction, molecular docking, molecular dynamics simulation, and ADMET evaluation to achieve an efficient and automated drug virtual screening process. The platform utilizes Docker for modular encapsulation, ensuring environment isolation and convenient deployment. It also provides standardized input-output formats and a task allocation system, enabling users to quickly deploy and customize the workflow. Experimental results demonstrate the effectiveness of the platform in identifying real drugs and evaluating virtual screening results, providing an efficient and reliable solution for drug development. The platform features easy deployment and migration, independent module execution, automated workflow implementation, personalized customization and replacement, task allocation for computationally intensive steps, and complex operations in molecular dynamics simulation.