引用本文:
Ting Jun HOU, Jun Mei WANG, Xiao Jie XU. A Comparison of Three Heuristic Algorithms for Molecular Docking[J]. Chinese Chemical Letters,
1999, 10(7): 615-618.
Citation: Ting Jun HOU, Jun Mei WANG, Xiao Jie XU. A Comparison of Three Heuristic Algorithms for Molecular Docking[J]. Chinese Chemical Letters, 1999, 10(7): 615-618.
Citation: Ting Jun HOU, Jun Mei WANG, Xiao Jie XU. A Comparison of Three Heuristic Algorithms for Molecular Docking[J]. Chinese Chemical Letters, 1999, 10(7): 615-618.
A Comparison of Three Heuristic Algorithms for Molecular Docking
摘要:
Three heuristic algorithms: simulated annealing, genetic algorithm. and Tabu search were compared to molecular docking procedure using 3 protein-ligand systems. Statistical analysis of the insults indicated that the Tabu search showed the best performance in terms of locating solutions close to the crystallographic ligand conformation. From the comparisons, a hybrid search algorithm was proposed. which gave superior results compared with any one of the algorithms alone.
English
A Comparison of Three Heuristic Algorithms for Molecular Docking
Abstract:
Three heuristic algorithms: simulated annealing, genetic algorithm. and Tabu search were compared to molecular docking procedure using 3 protein-ligand systems. Statistical analysis of the insults indicated that the Tabu search showed the best performance in terms of locating solutions close to the crystallographic ligand conformation. From the comparisons, a hybrid search algorithm was proposed. which gave superior results compared with any one of the algorithms alone.
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Key words:
- Molecular docking
- / genetic algorithm
- / tabu search
- / simulated annealing
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