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在查阅国内外相关文献的基础上,初步讨论了定量构动关系研究与计算机辅助药物设计的相关关系,同时对其研究内容、研究方法以及影响其模型预测的因素进行了分析总结;着重论述了分子结构描述符的类型及其计算方法以及定量构动关系在中药活性成分药动学中的研究;对当前中药及其复方药动学的研究思路进行了简要概述,同时提出定量构动关系应用于中药复方药动学的研究思路,以期有助于推动中药的研究步伐。
On the basis of referring to relevant literatures at home and abroad, the relationship between quantitative structure-activity relationship and computer-aided drug design is discussed preliminarily. At the same time, the research contents, research methods and the factors that influence its model prediction are analyzed and summarized. The types of molecular structure descriptors and their calculation methods as well as the relationship between the quantitative structure and dynamic relationship in the pharmacokinetics of traditional Chinese medicine active ingredients; the current research ideas of traditional Chinese medicine and its compound pharmacokinetics are briefly summarized; meanwhile, Pharmacokinetics of traditional Chinese medicine research ideas, with a view to help promote the pace of Chinese medicine research.