| Holographic QSAR of estradiol derivatives |
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| 作者姓名： | CUIShihai LIUShushen WANGXiaodong WANGLiansheng |
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| 作者单位： | StateKeyLaboratoryofPollutionControlandResourceReuse,SchoolofEnvironment,NanjingUniversity,Nanjing210093,China |
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| 基金项目： | 国家自然科学基金，国家高技术研究发展计划(863计划)，日本学术振兴会资助项目 |
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| 摘 要： | Holographic QSAR model is constructed to predict relative binding affinities of estradiol derivatives with lamb uterine estrogen receptor.The method does not require the generation of three-dimensional structure of the compounds.The factors that influence the quality of QSAR model are discussed.The result indicates that the model has good predictability and yields a high q^2LOO value of 0.897,Compared to other QSAR methods,the HQSAR technique is suitable for use in screening large database of chemicals.
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| 关 键 词： | 雌二醇衍生物 全息结构性质相关性 内分泌紊乱化合物紊 药物分析 |
| 收稿时间： | 2002-09-19 |
| 修稿时间： | 2002-12-10 |
Holographic QSAR of estradiol derivatives |
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| CUIShihai LIUShushen WANGXiaodong WANGLiansheng.Holographic QSAR of estradiol derivatives[J].Chinese Science Bulletin,2003,48(7):642-645. |
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| Authors: | Shihai Cui Shushen Liu Xiaodong Wang Liansheng Wang |
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| Institution: | CUI Shihai, LIU Shushen, WANG Xiaodong & WANG Liansheng State Key Laboratory of Pollution Control and Resource Reuse, School of Environment, Nanjing University, Nanjing 210093, China |
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| Abstract: | Holographic QSAR model is constructed to predict relative binding affinities of estradiol derivatives with lamb uterine estrogen receptor. The method does not require the generation of three-dimensional structure of the compounds. The factors that influence the quality of QSAR model are discussed. The result indicates that the model has good predictability and yields a high q2LOO value of 0.897. Compared to other QSAR methods, the HQSAR technique is suitable for use in screening large database of chemicals. |
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| Keywords: | endocrine disrupting compounds estradiol derivatives relative binding affinity molecular hologram cross-validation |
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