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12th Annual Meeting of China Association for Science and Technology on Information and Communication Technology and Smart Grid (AMCST 2010 E-BOOK)

Fuzhou,China,11.1-11.3，2010

ISBN: 978-1-935068-23-5 Scientific Research Publishing, USA

E-Book 660pp Pub. Date: November 2010

Category: Computer Science & Communications

Price: $120

Title: Progress in Computing Technology of Molecular Docking
Source: 12th Annual Meeting of China Association for Science and Technology on Information and Communication Technology and Smart Grid (AMCST 2010 E-BOOK) (pp 353-357)
Author(s): Chen-yan Xu, School of Computer Science, National University of Defense Technology, Hunan Changsha 410073
Zhi-gang Luo, School of Computer Science, National University of Defense Technology, Hunan Changsha 410073
Xiang-lilan Zhang, School of Computer Science, National University of Defense Technology, Hunan Changsha 410073
Abstract: Molecular docking is an important method of drug design based on receptors structure. Molecular docking processing must search for complex’s conformations as much as possible, and evaluate these conformationals searched in last step as accurate as possible. Molecular docking requires strong computing ability to finish the docking process. The existing molecular docking methods usually simplify the characteristics of molecular flexibility, scoring functions and physical model to achieve fast and effective computation. Parallel computing is the means which has provided technical support to large-scale scientific computing, so parallel computing makes efficient computing of molecular docking possible. This paper gives a brief introduction about the principles and concept of molecular docking, summarizes typical molecular docking algorithms and some molecular docking software which are widely used in the field of drug design in detail. Then it introduces applications of parallel computing technology in the field of molecular docking studies, and analyzes problems and trends of molecular docking studies.
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