Objective: To find a new method in exploring traditional Chinese medicine (TCM) compounds

with the classical Chinese medicine prescription Buzhong Yiqi Tang (BD) for myasthenia gravis (MG) as the example. Method: In our study

acetylcholinesterase (AChE) was first supposed as the target

and then the TCM prescriptions' chemical component database and acetylcholinesterase inhibitors (AChEi) database were established by data mining method. With the application of Lipinski's five rules

composite technology of molecular two dimensional (2D) similarity and three dimensional similarity (3D)

as well as Glide molecular docking technology

virtual screening of the candidate AChEi from the TCM prescriptions' chemical component database was done and verified by experiment. Result: The mapping relationship between the compounds and targets were established in this study to predict appropriate targets

and thus find the key active compounds and their chemical structures. Furthermore

5 new compounds with new AChEi structures were found in the experiment. Conclusion: This study provides new direction and new method for research on TCM compounds as well as the development and research of targeted drugs

which is important for innovation and modernization of Chinese medicine.