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综述了三维定量构效关系研究的最新进展以及受体作用位点模型方法在3D-QSAR中的应用。重点介绍了Compass、GERM和RSM3种新的建立受体作用位点模型的算法,这些方法对于受体的三维结构未知情况下的QSAR研究提供了新的思路。
The recent progress in the study of the quantitative structure-activity relationship and the application of the site-of-receptor model in 3D-QSAR are reviewed. This paper mainly introduced three new algorithms of establishing the model of receptor interaction sites for Compass, GERM and RSM. These methods provide a new idea for the QSAR research on the unknown three-dimensional structure of the receptor.