Chapter

Practical Chemoinformatics

pp 501-528

Date:

Cloud Computing Infrastructure Development for Chemoinformatics

  • Muthukumarasamy KarthikeyanAffiliated withDigital Information Resource Centre, National Chemical Laboratory Email author 
  • , Renu VyasAffiliated withScientist (DST) Division of Chemical Engineering and Process Development, National Chemical Laboratory

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Abstract

Chemical research is progressing exponentially, thus fuelling the need to integrate data and applications and develop workflows. To support proper execution of workflows with multiple teams working on collaborative projects, we need robust portals powered by cloud computing infrastructure. A cloud computing portal provides customization configurability to users on a secured, unified and integrated platform with extensive computational power. The sheer magnitude and diversity of the chemical data require customized system-based solutions utilizing available mass storage, CPUs, GPUs and hybrid processors. Porting existing applications to a common portal to provide a single framework which can be deployed on a high-performance computing distributed computing platform for automated programmatic access to workflows. A portal enables efficient scanning, searching and annotating of the data for the users and resource monitoring for the enterprise. They also provide additional features like security, scalability, quality, data consistency and error checks. Portal development has a bright future as they can perform large-scale quantum chemical studies of molecules and become decision support tools to mine functional relationships in chemical biology. In this chapter, we first focus on the essentials of portal development with stepwise tutorials using relevant examples. Mobile computing has transformed the information technology scenario in recent times; consequently, a section is devoted to android, its open-source operating system. Few chemoinformatics-based apps are also discussed.

Keywords

Portals Mobile computing Chemoinformatics drug design High-performance computing GPU computing Cloud computing