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

Area of Science:

• Computational chemistry
• Chemoinformatics
• Bioinformatics

Background:

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

Purpose of the Study:

• To develop an integrated cloud environment, ChemInfoCloud, for virtual screening.
• To enhance efficiency and usability in drug discovery workflows.

Main Methods:

• Integration of chemoinformatics tools (lead generation, optimization, property prediction) and bioinformatics tools (sequence alignment, docking).
• Implementation of text mining, NMR prediction, and reaction fingerprint generation modules.
• Utilizing container-based virtualization (OpenVZ) for workflow management and user interaction.

Main Results:

• ChemInfoCloud provides a robust engine for fast and efficient chemoinformatics tasks.
• The platform incorporates essential bioinformatics functionalities for drug discovery.
• Container-based virtualization ensures better usability and workflow management.

Conclusions:

• ChemInfoCloud offers an integrated problem-solving environment for virtual screening studies.
• The platform streamlines lead discovery and optimization processes.
• Containerization enhances the efficiency and accessibility of cloud-based drug discovery tools.