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中文摘要：
雌激素混合物被怀疑破坏内分泌的功能由模仿国王天赋荷尔蒙，并且如此的混合物可以形成严肃的威胁到人和野生动物的健康。靠近的注意为雌激素混合物对预言和雌激素活动的分子的机制被给予了。在这篇文章，雌激素受体 α 子类型(ERα) 基于比较分子的类似索引分析(COMSIA ) 与结构的差异在 44 雌激素混合物上被执行与这项活动发现结构的关系并且预言这项活动。有重要关联和最好的预兆的力量的模型(R 2= 0.965， Q 2 厕所 = 0.599， R 2 pred = 0.825 ) 被完成。COMSIA 和停靠结果在有约束力的衣袋里为雌激素活动和关键氨基酸残余揭示了结构的特征，并且提供了卓见进在 ligands 和这些氨基酸残余之间的相互作用。
英文摘要：
Estrogen compounds are suspected of disrupting endocrine functions by mimicking natural hormones, and such compounds may pose a serious threat to the health of humans and wildlife. Close attention has been paid to the prediction and molecular mechanisms of estrogen activity for estrogen com- pounds. In this article, estrogen receptor a subtype （ERa） -based comparative molecular similarity indices analysis （COMSIA） was performed on 44 estrogen compounds with structural diversity to find out the structural relationship with the activity and to predict the activity. The model with the significant correlation and the best predictive power （R^2= 0.965, Q^2 LOO： 0.599, R^2 pred ： 0.825） was achieved. The COMSIA and docking results revealed the structural features for estrogen activity and key amino acid residues in binding pocket, and provided an insight into the interaction between the ligands and these amino acid residues.
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