Abstract: 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.

Key words: MTH1, JPPF, cancer, virtual screen