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 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.
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 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.
