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This article is part of the supplement: The ISIBM International Joint Conferences on Bioinformatics, Systems Biology and Intelligent Computing (IJCBS)

Open Access Open Badges Research

3D Protein structure prediction with genetic tabu search algorithm

Xiaolong Zhang1*, Ting Wang1, Huiping Luo1, Jack Y Yang234, Youping Deng5, Jinshan Tang1* and Mary Qu Yang34

Author Affiliations

1 School of Computer Science and Technology, Wuhan University of Science and Technology, Wuhan, Hubei 430081, P.R. China

2 Center for Research in Biological Systems, University of California at San Diego, La Jolla, California 92093-0043, USA

3 School of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 USA

4 Center for Computational Biology and Bioinformatics, Indiana University School of Medicine, Indiana University Purdue University, Indianapolis, Indiana 46202 USA

5 International Society of Intelligent Biological Medicine and SpecPro Inc, 3909 Halls Ferry Road, Vicksburg, MS 39180, USA

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BMC Systems Biology 2010, 4(Suppl 1):S6  doi:10.1186/1752-0509-4-S1-S6

Published: 28 May 2010



Protein structure prediction (PSP) has important applications in different fields, such as drug design, disease prediction, and so on. In protein structure prediction, there are two important issues. The first one is the design of the structure model and the second one is the design of the optimization technology. Because of the complexity of the realistic protein structure, the structure model adopted in this paper is a simplified model, which is called off-lattice AB model. After the structure model is assumed, optimization technology is needed for searching the best conformation of a protein sequence based on the assumed structure model. However, PSP is an NP-hard problem even if the simplest model is assumed. Thus, many algorithms have been developed to solve the global optimization problem. In this paper, a hybrid algorithm, which combines genetic algorithm (GA) and tabu search (TS) algorithm, is developed to complete this task.


In order to develop an efficient optimization algorithm, several improved strategies are developed for the proposed genetic tabu search algorithm. The combined use of these strategies can improve the efficiency of the algorithm. In these strategies, tabu search introduced into the crossover and mutation operators can improve the local search capability, the adoption of variable population size strategy can maintain the diversity of the population, and the ranking selection strategy can improve the possibility of an individual with low energy value entering into next generation. Experiments are performed with Fibonacci sequences and real protein sequences. Experimental results show that the lowest energy obtained by the proposed GATS algorithm is lower than that obtained by previous methods.


The hybrid algorithm has the advantages from both genetic algorithm and tabu search algorithm. It makes use of the advantage of multiple search points in genetic algorithm, and can overcome poor hill-climbing capability in the conventional genetic algorithm by using the flexible memory functions of TS. Compared with some previous algorithms, GATS algorithm has better performance in global optimization and can predict 3D protein structure more effectively.