Molecular Docking for Virtual Screening of Potential Active Ingredients in Chinese Medicines

Traditional Chinese medicine (TCM) plays a vital role in the prevention and treatment of various diseases for thousands of years. It is of great significance to elucidate the effective material basis and related action mechanism for promoting the modernization of TCM, as well as the research and development of innovative Chinese medicine. Virtual screening is also called computer-aided screening, that is, compound molecules are pre-screened on the computer with a suitable algorithm before biological activity screening, in order to reduce the actual number of screened compounds and improve the discovery efficiency of lead compounds. Recently, molecular docking-based virtual screening techniques had been applied for discovering active ingredients in Chinese medicine. This chapter introduces the research strategies and related technologies of molecular docking, including chemoinformatics and bioinformatics, principle and basic protocols of molecular docking, as well as the application of molecular docking in the discovery of active ingredients.