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Computational Study of Estrogen Receptor-Alpha Antagonist with Three-Dimensional Quantitative Structure-Activity Relationship Support Vector Regression and Linear Regression Methods

机译：具有三维定量构效关系支持向量回归和线性回归方法的雌激素受体-α拮抗剂的计算研究

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摘要

Human estrogen receptor (ER) isoforms, ERα and ERβ, have long been an important focus in the field of biology. To better understand the structural features associated with the binding of ERα ligands to ERα and modulate their function, several QSAR models, including CoMFA, CoMSIA, SVR, and LR methods, have been employed to predict the inhibitory activity of 68 raloxifene derivatives. In the SVR and LR modeling, 11 descriptors were selected through feature ranking and sequential feature addition/deletion to generate equations to predict the inhibitory activity toward ERα. Among four descriptors that constantly appear in various generated equations, two agree with CoMFA and CoMSIA steric fields and another two can be correlated to a calculated electrostatic potential of ERα.

机译：长期以来，人类雌激素受体（ER）异构体ERα和ERβ一直是生物学领域的重要重点。为了更好地了解与ERα配体与ERα的结合相关的结构特征并调节其功能，已经采用了几种QSAR模型，包括CoMFA，CoMSIA，SVR和LR方法来预测68种雷洛昔芬衍生物的抑制活性。在SVR和LR建模中，通过特征排名和顺序特征添加/删除选择了11个描述符，以生成方程式来预测对ERα的抑制活性。在不断出现在各种生成的方程式中的四个描述符中，两个描述符与CoMFA和CoMSIA空间场一致，另外两个可以与计算的ERα静电势相关。

著录项

期刊名称 International Journal of Medicinal Chemistry
作者
Ying-Hsin Chang; Jun-Yan Chen; Chiou-Yi Hor; Yu-Chung Chuang; Chang-Biau Yang; Chia-Ning Yang;
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作者单位

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年(卷),期 2013(2013),-1
年度 2013
页码 743139
总页数 13
原文格式 PDF
正文语种
中图分类药学;
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1. Computational Study of Estrogen Receptor-Alpha Antagonist with Three-Dimensional Quantitative Structure-Activity Relationship, Support Vector Regression, and Linear Regression Methods [J] . Ying-HsinChang, Jun-YanChen, Chiou-YiHor, International journal of medicinal chemistry. . 2013,第2期

机译：具有三维定量构效关系，支持向量回归和线性回归方法的雌激素受体-α拮抗剂的计算研究
2. Computational Study of Estrogen Receptor-Alpha Antagonist with Three-Dimensional Quantitative Structure-Activity Relationship, Support Vector Regression, and Linear Regression Methods [J] . Chang Ying-Hsin, Chen Jun-Yan, Hor Chiou-Yi, International journal of medicinal chemistry. . 2013,第2期

机译：具有三维定量构效关系，支持向量回归和线性回归方法的雌激素受体-α拮抗剂的计算研究
3. 2-Dimensional Quantitative Structure-Activity Relationship Modeling Study of Glycine/N-methyl-D-aspartate Antagonist Inhibition:Genetic Function Approximation Vis-à-vis Multiple Linear Regression Methods [J] . Nitin S.Sapre, Nilanjana Pancholi, Swagata Gupta Acta Chimica Slovenica . 2007,第4期

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4. Three-dimensinal Quantitative Structure-Activity Relationship Analyses of a Series of Butenolide ETA Antagonists [C] . 北京大学中医药现代研究中心2003年年会论文集 . 2004

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Computational Study of Estrogen Receptor-Alpha Antagonist with Three-Dimensional Quantitative Structure-Activity Relationship Support Vector Regression and Linear Regression Methods

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