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Fragment-based prediction of skin sensitization using recursive partitioning

文献类型：期刊论文

作者Lu, Jing1; Zheng, Mingyue1; Wang, Yong1; Shen, Qiancheng1; Luo, Xiaomin1; Jiang, Hualiang1,2; Chen, Kaixian1
刊名JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
出版日期2011-09
卷号25期号:9页码:885-893
关键词Skin sensitization LLNA SAR Fragment Recursive partitioning tree Substructure mining algorithm
ISSN号0920-654X
DOI10.1007/s10822-011-9472-7
文献子类Article
英文摘要Skin sensitization is an important toxic endpoint in the risk assessment of chemicals. In this paper, structure-activity relationships analysis was performed on the skin sensitization potential of 357 compounds with local lymph node assay data. Structural fragments were extracted by GASTON (GrAph/Sequence/Tree extractiON) from the training set. Eight fragments with accuracy significantly higher than 0.73 (p < 0.1) were retained to make up an indicator descriptor fragment. The fragment descriptor and eight other physicochemical descriptors closely related to the endpoint were calculated to construct the recursive partitioning tree (RP tree) for classification. The balanced accuracy of the training set, test set I, and test set II in the leave-one-out model were 0.846, 0.800, and 0.809, respectively. The results highlight that fragment-based RP tree is a preferable method for identifying skin sensitizers. Moreover, the selected fragments provide useful structural information for exploring sensitization mechanisms, and RP tree creates a graphic tree to identify the most important properties associated with skin sensitization. They can provide some guidance for designing of drugs with lower sensitization level.
WOS关键词LYMPH-NODE ASSAY ; APPLICABILITY DOMAIN CLASSIFICATION ; CYTOCHROMES P450 ; IN-VITRO ; DATA SET ; CHEMISTRY ; QSAR ; PRINCIPLES ; REACTIVITY ; MOLECULES
资助项目Hi-TECH Research and Development Program of China[2006AA020402] ; National ST Major Project[2009ZX09301-001] ; National ST Major Project[2009ZX09501-001] ; State Key Program of Basic Research of China[2009CB918502]
WOS研究方向Biochemistry & Molecular Biology ; Biophysics ; Computer Science
语种英语
WOS记录号WOS:000297134000008
出版者SPRINGER
源URL[http://119.78.100.183/handle/2S10ELR8/278410]  
专题药物发现与设计中心
中科院受体结构与功能重点实验室
新药研究国家重点实验室
药物安全性评价中心
通讯作者Luo, Xiaomin
作者单位1.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China;
2.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China
推荐引用方式
GB/T 7714		 Lu, Jing,Zheng, Mingyue,Wang, Yong,et al. Fragment-based prediction of skin sensitization using recursive partitioning[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN,2011,25(9):885-893.
APA Lu, Jing.,Zheng, Mingyue.,Wang, Yong.,Shen, Qiancheng.,Luo, Xiaomin.,...&Chen, Kaixian.(2011).Fragment-based prediction of skin sensitization using recursive partitioning.JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN,25(9),885-893.
MLA Lu, Jing,et al."Fragment-based prediction of skin sensitization using recursive partitioning".JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 25.9(2011):885-893.

入库方式： OAI收割

来源：上海药物研究所

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