粗糙集理论在药物构效关系研究中的应用概况

Rough set theory and its application on structure-activity relationship of drugs

目的综述粗糙集方法在药物构效关系研究中的应用进展情况,希望对相关的研究和科研工作人员有所帮助。方法选择比较突出的抗HIV药物构效关系研究文献,对结果及所用研究方法进行总结。结果相关文献为药物的药效团、作用靶点等研究提供了大量的信息,粗糙集方法已经是药物研究的重要工具。结论作为一种数据挖掘系统,粗糙集方法能够提取出数据中特别的关系,与mLR、PCA、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。

Objective To introduce the advances of structure-activity relationship （SAR） of rough set method and to provide materials for the further study. Methods The results and their study method of some important literatures have been collected and conclued. Results The literatures showed us a great deal of information of the pharmacophores, and targets,etc. Rough set is an im- portant technique in the study of new drugs. Conclusion As a data mining system,rough set theory can extract the special relation in the database, it has nonlinear characteristics compared with principal component analysis （PCA）, partial least square （PLS）, etc, and the result has unambiguous physical meaning compared with artificial neuron network （ANN）,etc. The results are instructive to the study of pharmaceutical function process, resistance mechanism. The rough set theory will be helpful to the development of new drugs.