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 T...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.展开更多
A modified two-stage soft-docking procedure was developed for the theoretic researches on the recognition of protein-protein or protein-peptide complexes. Some systems have been used to test our program and the result...A modified two-stage soft-docking procedure was developed for the theoretic researches on the recognition of protein-protein or protein-peptide complexes. Some systems have been used to test our program and the results are encouraging.展开更多
Genetic Algorithm (GA) was used to study the quantitative structural parameters and activity relationship of pyrrolobenzothizepinones and pyrrolobenzoxazepinones's inhibitory activities with non-nucleoside HIV-1 r...Genetic Algorithm (GA) was used to study the quantitative structural parameters and activity relationship of pyrrolobenzothizepinones and pyrrolobenzoxazepinones's inhibitory activities with non-nucleoside HIV-1 reverse transcriptase (RT). A group of linear polynomial models with good relationship have been built to get some useful information that other methods can not offer.展开更多
文摘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.
文摘A modified two-stage soft-docking procedure was developed for the theoretic researches on the recognition of protein-protein or protein-peptide complexes. Some systems have been used to test our program and the results are encouraging.
文摘Genetic Algorithm (GA) was used to study the quantitative structural parameters and activity relationship of pyrrolobenzothizepinones and pyrrolobenzoxazepinones's inhibitory activities with non-nucleoside HIV-1 reverse transcriptase (RT). A group of linear polynomial models with good relationship have been built to get some useful information that other methods can not offer.
