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利用粗糙集(RS)理论研究了C-10位取代青蒿素衍生物的构效关系(SAR).粗糙集理论是处理模糊、不确定知识的数学系统,具有很强的非线性,对生命作用过程中的非线性数据的挖掘,具有很广阔的应用前景.本文首先用量子化学方法得到C-10位取代青蒿素衍生物的量化参数,由量化参数和活性数据构成了粗糙集的信息表.通过粗糙集方法,得到属性集的核和约简,提取出相应的决策规则,分析药物的构效关系,得出了一系列有意义的结论.作为一种非线性系统,粗糙集方法能够提取出数据中特别的关系,与MLR,PCA和PLS等方法相比,具有非线性功能,与ANN等方法相比,其结果又具有明确的物理意义.本文的结果对氟喹诺酮药物作用过程和耐药机制研究及新药的开发均有一定的意义.
The structure-activity relationship (SAR) of C-10 substituted artemisinin derivatives was studied by the theory of rough set (RS). Rough set theory is a mathematical system that deals with fuzzy and indefinite knowledge and has a strong nonlinear effect on life The nonlinear data mining in the process of action has a very broad application prospect.In this paper, the quantitative parameters of C-10 substituted artemisinin derivatives were obtained by quantum chemical method, and the information of rough set was formed by the quantitative parameters and the activity data The rough set method is used to get the kernel and reduction of attribute set, the corresponding decision rules are extracted, the structure-activity relationship of the drug is analyzed, and a series of meaningful conclusions are obtained. As a nonlinear system, the rough set method can Compared with the methods such as MLR, PCA and PLS, it has a non-linear function compared with the methods such as ANN, and the results have clear physical meaning.The results of this paper have a great influence on the process of fluoroquinolones and Resistance mechanisms and the development of new drugs have a certain significance.