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目的：建立环氧合酶２选择性抑制剂的三维构效关系，设计新型的环氧合酶２抑制剂。方法和结果：通过４４个抑制剂与环氧合酶２的对接确定分子的叠合模式，利用比较分子力场分析方法建立了４４个选择性环氧合酶２抑制剂的三维定量构效模型。模型的交叉验证系数ＲＣＶ２＝０７０９，传统相关系数ＲＣＶ２＝０９１１，Ｆ５，３８＝７５６６，标准偏差ＳＥ＝０２４２。结论：利用ＤＯＣＫ和ＣｏＭＦＡ相结合的方法提供了分子设计的新途径。
Objective: To establish a three-dimensional structure-activity relationship of cyclooxygenase-2 selective inhibitors and to design a novel cyclooxygenase-2 inhibitor. Methods and Results: The superimposition patterns of 44 inhibitors and cyclooxygenase2 were determined, and the three-dimensional quantitative structure of 44 selective cyclooxygenase2 inhibitors was established by comparative molecular force field analysis Effective model. The model’s cross-validation coefficient RCV2 = 0709, the traditional correlation coefficient RCV2 = 0911, F5,38 = 7566, and the standard deviation SE = 0242. Conclusion: The use of a combination of DOCK and CoMFA provides a new approach to molecular design.