This project is to develop the massively distributed computing methods and their implementation on grid, which involves data mining techniques for massive database with billions of compounds. For grad research, the main work is: grid resource management methods, transmitting methods of data on grid, and reliable task scheduling for grid computing and multi-level searching algorithm based on grid computing. For innovative drug design, the main research work includes: refined molecular docking methods, fast virtual screening methods based on multi-object optimization and flexibility docking. To be oriented with innovative drug research and development, the above-mentioned methods will be finally integrated to produce applied software for drug molecular design��and seal them on the grid to serve for innovative drug design.