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环氧合酶２具有多种结构类型的抑制剂，比较分子力场分析难以建立它们的定量构效关系．根据自由能原理，抑制剂结合酶的自由能变与活性呈线性关系，本文选择了１２个典型结构的的环氧合酶２抑制剂进行对接，通过分析结合能与活性的相关性，得到了较好的构效模型，相关系数ｒ＝０．８５７，在建立构效模型的同时，通过图形学分析，揭示了这些抑制剂具有较高活性的原因．
Cyclooxygenase 2 has a variety of structural types of inhibitors, comparative molecular force field analysis is difficult to establish their quantitative structure-activity relationship. According to the principle of free energy, the free energy change of inhibitor-binding enzyme has a linear relationship with activity. In this paper, twelve typical structures of cyclooxygenase-2 inhibitors were selected for docking. By analyzing the correlation between binding energy and activity, The better structure-activity model with the correlation coefficient of r = 0.857 shows the reason why these inhibitors have high activity through the graphical analysis while establishing the structure-activity model.