A Comparison of Three Heuristic Algorithms for Molecular Docking |
| |
| Authors: | Ting Jun HOU Jun Mei WANG Xiao Jie XU |
| |
| Affiliation: | Department of Chemistry. Beida-Jiuyuan Molecular Design Laboratory. Peking University.Beijing 100871 |
| |
| Abstract: | Threc heuristic algorithms simulated annealing. genetic algorithm. and Tabu search werc compared to molecular docking proccdure using 3 protein-ligand systems. Statistical analysis of the results 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. |
| |
| Keywords: | Molecular docking genetic algorithm tabu search simulated annealing |
| 本文献已被 CNKI 等数据库收录！ |
