A Graphical Workflow Modeler for Docking Process in Drug Discovery

Qiang Wang; Yunming Ye; Kunqian Yu; Joshua Zhexue Huang

doi:10.4018/978-1-4666-0879-5.ch6.7

A Graphical Workflow Modeler for Docking Process in Drug Discovery

Qiang Wang
, Yunming Ye
, Kunqian Yu
, Joshua Zhexue Huang

School of Computer Science and Technology

Harbin Institute of Technology
Chinese Academy of Sciences
The University of Hong Kong

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

1 Scopus citations

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.

Original language	English
Title of host publication	Grid and Cloud Computing
Subtitle of host publication	Concepts, Methodologies, Tools and Applications
Publisher	IGI Global
Pages	1408-1422
Number of pages	15
ISBN (Electronic)	9781466608801
ISBN (Print)	9781466608795
DOIs	https://doi.org/10.4018/978-1-4666-0879-5.ch6.7
State	Published - 1 Jan 2012

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A Graphical Workflow Modeler for Docking Process in Drug Discovery

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