基于Hadoop环境下蛋白质与配体分子对接模拟实验研究

Experiment Research of Docking of Protein and Ligand Molecules Based on Hadoop Environment

蛋白质种类和小分子的数量过多,对于药物的模拟开发运算量巨大。而分子对接是研究新药的重要手段,因此提高分子对接实验系统的工作效率十分重要。分子对接主要目的是研究蛋白质受体和配体小分子之间的作用与联系。本文通过模拟实验,搭建了一个Hadoop平台,并利用Hadoop强大的并行计算能力对蛋白质(1ppe与1uy6)与多组数量不同的配体小分子进行对接,最后对工作过程进行了相应的比较与优化。实验结果表明,该系统可以有效提高对接效率,并且具有较好的稳定性和便利性。

Because of the excessive protein species and number of small molecules,the computational complexity of medicine simulation development is enormous.Molecular docking is an important method to study new medicine,so it is very important to improve the efficiency of molecular docking experimental system.The main purpose of molecular docking is to research the interaction and relationship between protein receptors and ligand small molecules.We set up a Hadoop platform and use Hadoop’s powerful parallel computing ability to dock proteins(1ppe and 1uy6)with a number of small ligands with different numbers through simulation experiments.The corresponding adjustment and optimization of the working process are also carried out.Experimental results show that the system can effectively improve the docking efficiency,and has good stability and convenience.