AN IMPROVED RANDOM ACCUMULATION SEARCH ALGORITHM APPLIED TO DOCKING OF HIV PROTEASE AND LIGAND
分子对接的随机聚点搜索算法

The random accumulation search algorithm is a new general-purpose global optimization algorithm. Which is efficient when the freedom degrees of the objective function is not very large. We applied the algorithm to molecular docking problems. Beginning with several simple model molecules as docking receptor and ligands. The control parameters of the algorithm were carefully adjusted to make the algorithm most efficient. The best-adjusted algorithm was then used to docking benzamidine into HIV-1 protease. It was found successfully the global minimum. Which agrees well with the crystal structure with only 0.2? root mean squared deviation. The results show that the algorithm can used for finding the energetically most favored configurations of docking molecules.