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线性溶剂化能量关系方程是定量结构-保留与定量结构-性质关系研究的重要工具,是将分子间各种作用力对溶质分配的贡献进行线性回归,建立分子描述符和化合物的保留因子及性质参数间的多元线性方程,用于解释溶质在两相中的分配机制。该模型已在多种分配系统中得到应用,包括各种色谱体系和体内生物分配系统,可以解释色谱体系中影响溶质保留的因素,预测化合物性质等。本文对近5年以来线性溶剂化能量关系方程在定量结构-保留与定量结构-性质关系中的应用进行总结、归纳,为更好地应用该模型进行药物保留与性质参数的预测和药物筛选提供新思路。
The linear solvation energy relational equation is an important tool for the study of the relationship between quantitative structure-retention and quantitative structure-property. It linearly regulates the contribution of various forces between molecules to solute distribution and establishes the molecular descriptors and the retention factors and properties of the compounds Multiple linear equations between parameters are used to explain the mechanism of solute partitioning between two phases. The model has been applied in a variety of distribution systems, including a variety of chromatographic systems and in vivo biodistribution systems, which can explain factors affecting the retention of solutes in chromatographic systems, and predict the properties of compounds. In this paper, we summarize and generalize the application of linear solvation energy equation in the relationship between quantitative structure-retention and quantitative structure-property in recent 5 years. In order to better use this model to predict the drug retention and property parameters and provide drug screening New ideas.