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目的 研究一系列新的C 3取代的 4 ,6 二氯吲哚 2 甲酸类化合物的结构和它们与NMDA受体甘氨酸位点亲和活性之间的关系。方法 比较分子力场法 (CoMFA)是一种三维定量构效关系 (3D QSAR)研究方法。结果 所建立模型的交叉验证相关系数q2 和非交叉验证相关系数r2 分别为 0 74 4和 0 993,标准偏差E =0 0 39,F =2 6 1 343。结论 所得到的模型对该类化合物的活性会有较好的预测 ,用此模型设计的新化合物的活性预测数值也符合我们得到的结论
Aim To study the structures of a series of new C 3 substituted 4,6-dichloroindole-2carboxylic acids and their affinity with the glycine sites of NMDA receptors. Method Comparison Molecular force field method (CoMFA) is a three-dimensional quantitative QSAR research method. Results The cross validation correlation coefficient q2 and the non - cross validation coefficient r2 of the model were 0 744 and 0 993, respectively. The standard deviation E = 0 0 39 and F = 2 6 1 343. Conclusions The obtained model can predict the activity of these compounds better. The predicted activity of new compounds designed by this model also accords with the conclusion we got