甲状腺激素受体配体化合物的三维定量构效关系研究
Studies on 3D-QSAR of thyroid hormone receptor ligands
作者：潘元;杨善彬;梁桂兆;舒茂;许罗南;杨青林;夏之宁;
Author：
收稿日期： 年卷（期）页码：2009,24(02):-129-132
期刊名称：华西药学杂志
Journal Name：WEST CHINA JOURNAL OF PHARMACEUTICAL SCIENCES
关键字：三维原子场全息作用矢量(3D-HoVAIF);甲状腺激素受体配体;定量构效关系
Key words：
基金项目：国家高技术研究发展计划(863计划)专题(批准号:2006AA02Z312);;
化学生物传感与计量学国家重点实验室(湖南大学)基金(批准号:2005012);;
重庆大学生物力学与组织修复工程创新引智基地(教技[2005]7号111计划)
中文摘要
目的研究68个甲状腺激素受体(TR)配体化合物的定量构效关系。方法采用三维原子场全息作用矢量对化合物进行了结构参数化表达,前55个样本为训练集,后13个样本为预测集,采用逐步回归对变量进行筛选后,建立了定量构效关系模型。结果复相关系数和交互检验复相关系数R2=0.766,Q2=0.586(TRα);R2=0.754,Q2=0.593(TRβ)。结论模型具有良好的稳定性和预测能力,证明该三维原子场全息作用矢量在分子结构表征和生物活性预测上的适用性,并可应用于潜在和新型的TR配体化合物的设计和开发。
参考文献
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