TCM-informatics Study Based On 3D-database Searching

The theoretic framework of Traditional Chinese Medicine (TCM) was formed 2,500 years ago. This theoretic framework sets life in a complex non-linear system where it is influenced by both social and natural environment. Taking different nosogenetic elements into consideration, it regulates body system, builds up health and cures disease by means of multiplex ingredients, multiplex targets and multiplex ways. TCM integrates natural and social science and therefore has both scientific and humanistic nature. Therefore, the cognition of the natural science essence and law of TCM system is to correspond and communicate the abstract and simple principles with modern scientific technology of microscopic, reductive, evidence-based nature. The development in information technology, non-linear science, complex system and control theory has provided new thoughts and ways for TCM research.TCM informatics, which is proposed by our laboratory for the first time, applying technologies and methods including mathematics, chemistry, biology, TCM, and computer graphics, to study the acquirement, handling, storage, share, analysis and explanation of all kinds of TCM information. Its study mainly aims to establish and improve TCM informatics database, develop knowledge discovery in database of Chinese medicine, examine TCM and complex system of human body using both linear and non-linear means, explore computerized simulation of TCM chemical information. In request of TCM informatics research, this study has three objectives:1. Complementing, Improving and Updating the Database of TCM Chemical ComponentsBased on the existing database, using ChemOffice, ISIS/Base, Sybyl and Catalyst software, the basic chemical information of active compounds from TCM was standardized. And a conformational database was built with CatDB. The existing Database of TCM chemical component was complemented and improved with more than 70,000 records. The updated database includes two-dimensional and three-dimensional information of TCM chemical components. Directly and easily operated, not only does the database can be regularly searched by literature field such as source of components, pharmacology, pharmacodynamics, searching, listing and statistic in definite domain are also allowed. It can also calculate features of TCM chemical components including melting point, boiling point, critical temperature, critical pressure, critical volume, Gibbs free energy, distribution coefficient, molecular refractivity, molecular combining heat et al. Calculations can also be conducted on NMR (1H, 13C). On this platform, molecule orbit, external physical and chemical feature of molecule, molecule kinetics including total energy, bond angle, bond...