Design and Development of ChemInfoCloud: An Integrated Cloud Enabled Platform for Virtual Screening

Area of Science:

• Computational chemistry
• Bioinformatics
• Drug discovery

Background:

• Virtual screening requires processing vast, heterogeneous data.
• Existing platforms may lack integrated chemoinformatics and bioinformatics tools.

Purpose of the Study:

• To develop an integrated cloud environment, ChemInfoCloud, for virtual screening.
• To enhance efficiency in lead generation, optimization, and property prediction.

Main Methods:

• Utilized cloud and distributed computing architectures.
• Integrated chemoinformatics tools (lead generation, optimization, property prediction).
• Incorporated bioinformatics functionalities (sequence alignment, docking) and text mining modules.

Main Results:

• ChemInfoCloud provides a robust engine for fast and efficient chemoinformatics tasks.
• The platform supports bioinformatics functions like protein-ligand docking.
• Modules for text mining and NMR prediction facilitate lead discovery.

Conclusions:

• ChemInfoCloud offers an integrated solution for virtual screening studies.
• Container-based virtualization (OpenVZ) ensures workflow management and usability.
• The platform enhances interaction with end-users in computational drug discovery.