Liu Hong-Yan, Zhang Fei, Qin Li-Tang, Yi Zhong-Sheng, Wang Xiu-Li, Mo Ling-Yun
College of Chemistry and Bioengineering, Guilin University of Technology, Guilin, 541004, People's Republic of China.
College of Environmental Science and Engineering, Guilin University of Technology, Guilin, 541004, People's Republic of China.
Interdiscip Sci. 2016 Dec;8(4):412-418. doi: 10.1007/s12539-015-0131-x. Epub 2015 Nov 3.
A number of descriptors were employed to characterize the molecular structures of the 128 estrogen receptor β ligands. A quantitative structure-activity relationship (QSAR) model of these compounds was developed by the variable selection method based on variable interaction. The QSAR model with five descriptors was internally and externally validated. The determination coefficient (R ) and the leave-one-out cross-validated correlation coefficient (Q ) are 0.8272 and 0.8041, respectively. The estimated correlation coefficient of the external validation is 0.8255. The mechanistic interpretation of the final model was carried out according to the definition of descriptors. As the model meets the five principles proposed by Organization for Economic Co-operation and Development, it can be used to predict the binding affinity of other derivatives.
使用了多种描述符来表征128种雌激素受体β配体的分子结构。基于变量相互作用的变量选择方法建立了这些化合物的定量构效关系（QSAR）模型。对包含五个描述符的QSAR模型进行了内部和外部验证。决定系数（R）和留一法交叉验证相关系数（Q）分别为0.8272和0.8041。外部验证的估计相关系数为0.8255。根据描述符的定义对最终模型进行了机理解释。由于该模型符合经济合作与发展组织提出的五项原则，因此可用于预测其他衍生物的结合亲和力。
