Molecular Docking-Based Study of Compatible Theory of TCM

In China, when people assembled appropriate drugs together in a group, they called the group prescription. Lots of prescriptions in TCM are prepared by compatible theory of TCM. Compatibility of TCM means to two or more different herbs are used together. Principal, assistant, complement and mediating guide is an important component of prescriptions compatible theory of TCM, but there exist some problems in its application: firstly, there have been some different views as to whether or not certain drug is principal drug; secondly, the concept of principal, assistant, complement and mediating guide is not accurate. In this paper, we proposed a new methodology based on molecular docking to classify drugs in the prescription into different kinds according to compatible theory of principal, assistant, complement and mediating guide.