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目的：研究三维构效关系，建立药效模型，为设计新型糖蛋白ＩＩｂ／ＩＩＩａ 受体拮抗剂提供指导。方法和结果：利用比较分子力场方法，建立了ＩＩｂ／ＩＩＩａ 受体拮抗剂的三维定量构效模型。在比较分子力场分析中，利用拮抗剂晶体结构为模板，进行了多种分子叠合形式研究，建立了具有良好预测能力的三维定量构效关系模型，表征模型预测能力的交叉验证系数ＲＣＶ２ ＝ ０－８３４ ，传统相关系数Ｒ２ ＝ ０－９８８，Ｆ＝ ３２３－６３ ，标准偏差ＳＥ（Ｓｔａｎｄａｒｄ Ｅｒｒｏｒ ｏｆＥｓｔｉｍａｔｅ）＝ ０－１３５ 。结论：所得模型解释了已有的构效关系，系数等势图映射的受体性质与实验结果相一致，可以指导新的拮抗剂设计。
OBJECTIVE: To study the three-dimensional structure-activity relationship and establish a pharmacodynamic model to provide guidance for the design of novel glycoprotein IIb / IIIa receptor antagonists. Methods and Results: A three-dimensional quantitative structure-activity model of IIb / IIIa receptor antagonists was established using the comparative molecular force field approach. In the field of comparative molecular force analysis, we used the crystal structure of antagonist as a template to study a variety of molecular overlaps and established a three-dimensional quantitative structure-activity relationship model with good predictive power. The cross-validation coefficient RCV2 = 0-834, the traditional correlation coefficient R2 = 0-988, F = 323-63, the standard deviation SE (Standard Error of Estimate) = 0-135. CONCLUSION: The obtained model explains the existing structure-activity relationship. The properties of the receptor mapping of the coefficient equipotential graph are consistent with the experimental results and can guide the design of new antagonists.