基于JPPF的异构分布式MTH1虚拟筛选系统

Heterogeneous Distributed MTH1 Virtual Screening System Based on JPPF

随着癌症发病率日益升高,寻找治疗癌症的新靶点已成为世界范围内的研究热点。最新研究指出MTH1蛋白在癌细胞中生存是必须的,而在正常细胞中是非必需的,设计有选择性的MTH1抑制剂将对癌症的治疗有着重要的意义。MTH1的筛选需要大规模的高性能计算资源,但目前缺少具体成型的集筛选模拟于一体、跨平台的分布式异构软件以用于快速地从大规模数据库中获得潜在的候选药物小分子。本文基于JPPF分布式并行框架和Autodock Vina设计一种具有良好兼容性和跨平台性的肿瘤药物虚拟筛选计算系统,通过对100万目标分子集进行虚拟筛选,筛选结果直接靶向了MTH1的药物分子。该系统的实现为快速构建大规模药物分子虚拟筛选技术提供了解决方案和新思路。

With the increasing of the cancer incidence,finding new target points for the treatment of cancer has become the research highlights of the world.According to the latest study,MTH1 protein is indispensable for the survival of cancer cells but not for survival of normal cells.Therefore,it is promising for curing cancer to design a selective MTH1 inhibitors.The screening of MTH1 needs large-scale high-performance computing resources,but there is no such an integrated distributed and cross-platform compatible system capable of both simulation and identifying potential candidate drugs from large scale database of potential molecules.Based on JPPF and Autodock Vina,this paper designs a MTH1 tumor drug screening system with good compatibility,cross-platform and high-performance.Through the virtual screening for one million set of target molecules,it is found that the screening results are directly targeted to the MTH1 drug molecules.The realization of this system provides a solution and new ideas for the rapid construction of large-scale drug molecular virtual screening technology.