中药组效关系辨识方法学与计算理论研究思路与策略

A Strategy for Studies on the Computational Theory and Methodology for Identifying the Composition-Activity Relationship of Chinese Medicine

对中药化学组成和药效作用机制进行系统辨析 ,阐明中药复杂组效关系是中药学科领域的重大难题。开展中药复杂组效关系辨识方法学和计算理论研究 ,对于中医药基础理论创新发展及现代中药创制具有重大科学意义和学术价值。在获取中药化学分析数据和药效检测数据基础上 ,使用药物信息学方法 ,寻找发现关键药效组分 ,并通过多组分药效预测模型对药效组分配伍进行优化设计 。

In the field of Chinese Medicine research, a key problem to solve is systemically identifying the chemical composition and composition-activity relationship of Chinese Medicine. Research work in the methodology and computational theory for identifying composition-activity relationship of Chinese Medicine will contribute great scientific significance and academic value to the innovative development of theory of Traditional Chinese Medicine and production of modern Chinese medicine. According to chemical analytical data and bioactivity data from experiments, the bioactive components of primary importance in Chinese medicine can be discovered and the activity prediction model for optimizing the composition of Chinese Medicine can be constructed by Pharmacoinformatics method. Furthermore, a multi-factor regulation network model will be established to illustrate synthetic bioactive effect of multi components in Chinese Medicine.