Malignant tumor has been always endangering human health, and its morbidity and mortality have been increasing year by year. At present, the main clinical treatment of malignant tumors is surgery, radiotherapy and chemotherapy, but it is difficult to achieve satisfactory prognosis. In recent years, targeted therapy for various tumors has been more and more popular. Molecular targeted drugs are mainly targeted at key targets in the development of malignant tumors. Some molecular targeted drugs have shown good results in the corresponding tumor treatment. More and more molecular targeted drugs have been developed and produced due to the well understanding of the molecular targets and involved pathways of tumorigenesis and development. In this review, we will summarize the direct targets of western medicine targeted drugs and traditional Chinese medicine monomers, as well the study methods about molecular targets. The purpose of this review is to seek the best ways to find out the targets and pathways of the active ingredients of traditional Chinese medicine by referring to the research methods of western medicine.