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目的和方法本文运用自组织分子场分析法以35个色满醇类IKs阻断剂为训练集分子进行三维定量构效关系研究。结果计算结果显示,最优定量构效关系模型具有较高的交叉验证相关系数q2(0.698)以及线性回归系数r2(0701);同时以7个化合物作为测试集分子对该模型进行验证。结论计算结果表明该模型具有一定的预测能力,可应用于新型色满醇类IKs阻断剂的分子设计。
PURPOSE AND METHODS The three-dimensional quantitative structure-activity relationship of 35 chromatogenic IKs blockers as training set molecules was studied by using self-organized molecular field analysis. The calculated results show that the optimal QSAR model has a high cross-validation correlation coefficient of q2 (0.698) and a linear regression coefficient of r2 (0701). Simultaneously, seven compounds were used as test set molecules to validate the model. Conclusion The calculation results show that the model has some predictive ability and can be applied to the molecular design of novel CHROMAN IKs blockers.