Simple comparative correlation analyses and quantitative structure–kinetics relationship (QSKR) models highlight the interplay of kinetic rates and binding affinity as an essential feature in drug design and discovery. The choice of the molecular series, and their structural variations, used in QSKR modeling is fundamental to understanding the mechanistic implications of ligand and/or drug–target binding and/or unbinding processes. Here, we discuss the implications of linear correlations between kinetic rates and binding affinity constants and the relevance of the computational approaches to QSKR modeling.

中文翻译：

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药物发现中定量结构-结合动力学关系的计算建模方法

简单的比较相关性分析和定量结构-动力学关系（QSKR）模型突出了动力学速率和结合亲和力之间的相互作用，这是药物设计和发现中的基本特征。QSKR建模中使用的分子系列及其结构变异的选择对于理解配体和/或药物-靶标结合和/或解离过程的机理意义至关重要。在这里，我们讨论动力学速率和结合亲和力常数之间的线性相关性的含义以及QSKR建模的计算方法的相关性。