| 色满醇类IKs钾通道阻断剂的三维定量构效关系研究 |
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| 引用本文： | 杜吕佩,李敏勇,夏霖,尤启冬,DU Lü-pei,LI Min-yong,XIA Lin,YOU Qi-dong. 色满醇类IKs钾通道阻断剂的三维定量构效关系研究[J]. 中国药学, 2005, 14(2): 89-94 |
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| 作者姓名： | 杜吕佩 李敏勇 夏霖 尤启冬 DU Lü-pei LI Min-yong XIA Lin YOU Qi-dong |
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| 作者单位： | 中国药科大学药物化学教研室 江苏南京210009(杜吕佩，李敏勇，夏霖)，中国药科大学药物化学教研室 江苏南京210009(尤启冬) |
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| 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。
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| 关 键 词： | 定量构效关系 自组织分子场分析 IKs钾通道阻断剂 色满醇类 |
A 3D-QSAR Study on a Novel Chromanol Class of Iks Potassium Channel Blockers |
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| LI Min-yong,XIA Lin,YOU Qi-dong. A 3D-QSAR Study on a Novel Chromanol Class of Iks Potassium Channel Blockers[J]. Journal of Chinese Pharmaceutical Sciences, 2005, 14(2): 89-94 |
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| Authors: | LI Min-yong XIA Lin YOU Qi-dong |
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| 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. |
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| Keywords: | quantitative structure-activity relationship self-organizing molecular field analysis I_ Ks potassium channel blockers chromanol analogs |
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