依据"中医药研究所面临的是一个复杂巨系统"与"中药复方是天然组合化学库"两种学说,指出中药药效物质化学组成多元化,而又具有多靶点作用机制,是一个具有大量非线性、多变量、变量相关数据特征的复杂体系。提出中药复方药效物质"组合筛选"研究的新思路与新方法:把组合化学"以分子最大的多样性模拟生物多样性"原理及数据挖掘技术引入到中药复方复杂体系研究领域。以中药复方组方药味的重组合分组及多种分离技术代替组合化学合成路线,以多种工业化分离技术的产物为"基本构造单元",创造"化学多样性"的中药复方药效物质组合库,并通过数据挖掘和知识发现,寻找中药复方"多成分、多靶点"的化学组成与作用机制的内在关联;探索针对中药药效物质复杂体系的"高通量药物筛选"新技术,为建立"最优分离"概念,以及开展相关精制技术应用系统优化设计提供依据。

According to two theories,which are "traditional Chinese medicine researching is in the face of a complex opening gigantic system" and "Chinese materia medica compound(CMMC) is the natural combinatorial chemical libraries",the study on active fractions of CMMC has been facing to a complex system with a large number of data that is non-linear,multi-variable,and varieties related to each other.The thinking and method of "combinatorial screening" has been put forward based on these two theories,that is the principle "using the diverse structures of molecules to simulate the diverse organism" used in combinatorial chemistry and the data mining technique was taken into the study on complex system of CMMC.In order to create combinatorial libraries,the two methods were used to obtain the fractions of CMMC.Re-combination group of the CMMC was used,and various industrial separation techniques, such as resin,membrane,were used to replace the diversity of chemosynthesis routes to create "Building Block".Through data mining and knowledge discovery, the intrinsic correlation of CMMC "multi-components and multi-targets" between the chemical composition and the mechanism was carried out.The new technologies which aim at high-throughput screening of CMMC were explored,in order to provide the evidence for setting up an idea with "optimal separation" and optimization design about application system of refining technology.

国家自然科学基金资助项目(30572374,30873450);江苏省教育厅自然科学基金项目(07KJB360087);江苏省中医药管理局科技项目(H05164);江苏省中医药管理局科技项目(HL07088);江苏省教育厅“青蓝工程”资助