A Graphical Workflow Modeler for Docking Process in Drug Discovery

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Author(s): Qiang Wang (Harbin Institute of Technology, China), Yunming Ye (Harbin Institute of Technology, China), Kunqian Yu (Chinese Academy of Science (CAS), China)and Joshua Z. Huang (University of Hong Kong, China)
Copyright: 2012
Pages: 15
Source title: Grid and Cloud Computing: Concepts, Methodologies, Tools and Applications
Source Author(s)/Editor(s): Information Resources Management Association (USA)
DOI: 10.4018/978-1-4666-0879-5.ch607

Keywords: Computer Science & IT / Grid & High Performance Computing / High Performance Computing / Information Science Reference

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Abstract

A drug discovery process is aimed to find from a large set of molecules the candidate leads that have strong interaction with the target proteins. The process of drug discovery is characterized by its complexity in data and computation. A useful tool to simplify the handling of intensive data and complex algorithms is necessary for domain scientists to build proper drug discovery procedures, carry through the data intensive computation tasks and produce fruitful results. This chapter presents a graphical workflow modeler for domain scientists to perform drug discovery tasks on high performance grid computing grid platforms. A client/server system is described as the platform for implementation of the graphical workflow modeler. A case study on drug discovery for avian influenza virus is given to demonstrate the use of this tool in drug discovery research.

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A Graphical Workflow Modeler for Docking Process in Drug Discovery

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