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题名: Quantitative structure property relationship models for the prediction of liquid heat capacity
作者: Yao, XJ(姚小军); Fan, BT; Doucet, JP; Panaye, A; Liu, MC; Zhang, RS(张瑞生); Zhang, XY; Hu, ZD(胡之德)
收录类别: SCIE ; CPCI-S
出版日期: 2003-04-01
会议名称: 10th International Workshop on Quantitative Structure-Activity Relationships in Environmental Sciences (QSAR 2002)
会议日期: MAY 25-29, 2002
会议地点: OTTAWA, CANADA
英文摘要: Quantitative Structure-Property Relationship (QSPR) models based on molecular descriptors derived from molecular structures have been developed for the prediction of liquid heat capacity at 25degreesC using a diverse set of 871 organic compounds. The molecular descriptors used to represent molecular structures include constitutional and topological indices and quantum chemical parameters. Forward stepwise regression and radial basis function neural networks (RBFNNs) were used to construct the QSPR models. The root mean square errors in liquid heat capacity predictions for the training, test and overall data sets are 16.857, 18.744 and 17.141 heat capacity units, respectively. The prediction results are in agreement with the experimental values, but the RBFNN model seems to be better than stepwise regression method.
关键词: radial basis function networks ; QSPR ; molecular descriptor ; heat capacity
作者部门: Univ Paris 07, CNRS, ITODYS, UMR 7086, F-75005 Paris, France ; Lanzhou Univ, Dept Chem, Lanzhou 730000, Peoples R China
通讯作者: Fan, BT (reprint author), Univ Paris 07, CNRS, ITODYS, UMR 7086, 1 Rue Guy Brosse, F-75005 Paris, France.
学科分类: Pharmacology & Pharmacy; Chemistry; Computer Science
会议录: QSAR & COMBINATORIAL SCIENCE
期号: 1
页码: 29-48
出版者: WILEY
出版地: WEINHEIM
语种: 英语
DOI: 10.1002/qsar.200390003
ISSN号: 1611-020X
WOS记录号: WOS:000184647900004
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内容类型: 会议论文
URI标识: http://ir.lzu.edu.cn/handle/262010/113151
Appears in Collections:化学化工学院_会议论文

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Recommended Citation:
Yao, XJ,Fan, BT,Doucet, JP,et al. Quantitative structure property relationship models for the prediction of liquid heat capacity[C]. 见:10th International Workshop on Quantitative Structure-Activity Relationships in Environmental Sciences (QSAR 2002). OTTAWA, CANADA. MAY 25-29, 2002.
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