Abstract: Rigid conditions related to computing environment are required by drug molecular docking design, which can be satisfied through combining it with the techniques of grid.In this paper, the basic theory of drug molecular docking design is first briefly described, and then two correlative grid techniques are introduced, through which, the docking time is reduced and the grid resources are used more efficiently.The results of example test show that the combination of drug molecular docking design and grid techniques is efficient and reasonable.