论文部分内容阅读
研究了68个TR(Thyroid Hormone Receptor,甲状腺激素受体)配体化合物的化学结构与活性的定量构效关系.采用实验室新近提出的三维原子场全息相互作用矢量,对化合物进行了结构参数化表达,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.复相关系数和交互检验复相关系数R2=0.767,Q2=0.625(TRα),R2=0.734,Q2=0.61(TRβ).模型具有良好的稳定性和预测能力,证明了该三维原子场全息相互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.
The quantitative structure-activity relationship of the chemical structure and activity of 68 TR (Thyroid Hormone Receptor) ligand compounds was studied.The structures of the compounds were parameterized using the three-dimensional atomic field holographic interaction vector recently proposed by the laboratory After the variables were screened by stepwise regression, the quantitative structure-activity relationship model was established. The complex correlation coefficient and interaction test showed that R2 = 0.767, Q2 = 0.625 (TRα), R2 = 0.734, Q2 = 0.61 (TRβ). The model has good stability and predictive ability. It is proved that the holographic interaction vector of the three-dimensional atom field has applicability in molecular structure characterization and biological activity prediction, and can be applied to the design and development of potential and novel TR ligand compounds.