A robust framework for rapid deployment of a virtual screening laboratory.

Area of Science:

• Computational chemistry
• Bioinformatics
• Grid computing

Background:

• Virtual screening (VS) is crucial for in-silico drug discovery but computationally intensive.
• Deploying large-scale VS experiments on High Performance/Grid computing environments presents significant challenges.
• Previous efforts have addressed VS on grids, but a unified, flexible framework is needed.

Purpose of the Study:

• To design and present a high-throughput framework for virtual screening (VS) applications.
• To enable researchers in in-silico drug discovery to deploy time-consuming VS experiments on Grid computing.
• To facilitate the rapid deployment and integration of new resources and applications within the Grid environment.

Main Methods:

• Developed a new framework for rapid deployment of virtual screening services.
• Utilized UNICORE-6 and Meta Scheduling Service (MSS) for framework implementation.
• Established a virtual laboratory testbed within the EU project PHOSPHORUS.

Main Results:

• Demonstrated the facilitation of complex virtual screening workflows.
• Provided initial results from the established virtual laboratory testbed.
• Showcased the framework's flexibility in deploying and integrating new resources and applications.

Conclusions:

• The new framework significantly enhances the deployment of virtual screening on Grid computing.
• It makes Grid resources more accessible to researchers in in-silico drug discovery.
• The system supports the integration of diverse computational resources and applications for VS.