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目的：建立药物透过血脑屏障的三维构效模型，为药物分子设计提供理论依据。方法与结果：利用比较分子力场分析方法建立了阿片类药物透过血脑屏障的三维定量构效模型，该模型有较高的预测能力，交叉验证系数ｒ２ｃｖ＝０７１８，相关系数ｒ２＝０９７８，Ｆ３，７＝６７９０２，标准偏差ＳＥ＝０２０９。结论：根据ＣｏＭＦＡ模型系数等势图，解释了该类药物透过血脑屏障的构效关系。
OBJECTIVE: To establish a three-dimensional structure-activity model of drug passing through the blood-brain barrier and provide a theoretical basis for the design of drug molecules. Methods and Results: A three-dimensional quantitative structure-activity model of opioid blood-brain barrier was established by means of comparative molecular force field analysis. The model has high predictive ability. The cross-validation coefficient r2cv = 0718 and the correlation coefficient r2 = 0978, F3,7 = 67902, standard deviation SE = 0209. Conclusion: Based on the CoMFA model isosceles chart, the structure-activity relationship of these drugs through the blood-brain barrier is explained.