天然产物小分子，是世界上最丰富的有机小分子化合物来源，具有广泛的分子结构分化和功能多样性。天然产物小分子的功能研究对新兴的化学基因组学和我国新药研发的源头创新，具有特殊的重要意义。本项目集中了两项主要内容：1）建立一个小规模的天然产物小分子的细胞表达图谱信息数据库，形成研究天然小分子功能的参考数据集；2）利用课题组已发展的细胞表达谱功能模块化分析算法和小分子结构集团的功能鉴定算法，研究开发基于细胞转录组的小分子功能分析鉴定技术，并整合多层面上的组学数据，发展小分子生物体内作用机理预测研究的计算技术工具。本项目通过结合实验技术和生物信息学计算方法，开拓一套"干湿"结合的天然小分子功能研究的技术路线和解决方案。最后，运用前述发展的生物信息学方法体系，选择经典的有临床效果的天然小分子，计算与实验并举，完成其细胞内作用机理和作用靶点的研究，为天然产物小分子创新研究提供从点到面的先导性探索。

Small molecules from natural products are the world's richest sources of organic small molecule compounds. They have the most extensive molecular diversity and functional differentiation. Functional studies of the natural product small molecule provide the utimated source of discovery in chemical genomics and new drug research, and is of special significance to basic biomedical research in particular. This research project includes two major components: 1) we will establish a cell expression profiling database for natural product small molecules, which serves as a reference data set to study the function of natural small molecules; 2) using algorithms we deviced for functional modular analysis of cell expression profiles and for functional identification of domain molecular structure, we will develop methods and techniques to identify the functions of small molecule based on cellular transcriptome analysis, and by integration of multiple levels of omics data. As a result, we will further enhance our computing abilities and tools for the prediction of small molecules' functions in vivo. This project will be carried out through the combination of experimental techniques and bioinformatics methods, developing a "wet and dry" combined approach for functional studies of natural products' small molecules. Lastly, experimental and computational technology system will be used to study the clinical effect and mechanism of classic TCM natural products' small molecules, and to understand the role of these molecules in target interactions and pathway functions, in order to explore and extend our methodology for future drug research and development.