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. shu

A Comparison of Three Heuristic Algorithms for Molecular Docking

Department of Chemistry, Beida-Jiuyuan Molecular Design Laboratory, Peking University, Beijing 100871

Received Date: 26 January 1999

Fund Project: This work is supported by NCSF.

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.
- Molecular docking,
- genetic algorithm,
- tabu search,
- simulated annealing
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