【摘要】 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。更多还原

【Abstract】 Aim and Method A novel three-dimensional quantitative structure-activity relationship (3D-QSAR) method, self-organizing molecular field analysis (SOMFA), was used to investigate the correlation between the molecular properties and a class of chromanol analogs as I_ Ks blockers. Results The cross-validated correlation coefficient q2 values (0.698) and non cross-validated correlation coefficient r2 values (0.701) proved a good conventional statistical correlation. Conclusion The final SOMFA model has therefore good predictive activity for the further molecular design of chromanol I_ Ks potassium channel blockers.更多还原