基于子结构的递归分割树方法预测化合物皮肤致敏性(英文)

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	基于子结构的递归分割树方法预测化合物皮肤致敏性(英文)
	芦静; 郑明月; 王雍; 沈倩诚; 罗小民; 蒋华良; 陈凯先
	2011-08-05
关键词	Skin sensitization LLNA SAR Fragment Recursive partitioning tree Substructure mining algorithm
页码	1
英文摘要	Skin sensitization is an important toxic endpoint to be taken into account in the risk assessment of chemicals.In this paper,SAR(structure-activity relationships) analysis was performed on the skin sensitization potential of 320 compounds with local lymph node assay(LLNA) data.Structural fragments were extracted by GASTON(GrAph/Sequence/Tree extractiON) based on 'quickstart principle' from the training set.8 fragments of which the accuracy Q is significantly higher than 0.73(p
会议录	第十一届全国计算（机）化学学术会议论文摘要集
文献子类	Article
语种	英语
资助项目	Hi-TECH Research and Development Program of China[2006AA020402] ; National S&T Major Project[2009ZX09301-001] ; National S&T Major Project[2009ZX09501-001] ; the State Key Program of Basic Research of China[2009CB918502]
内容类型	会议论文
源URL	[http://119.78.100.183/handle/2S10ELR8/267260]
专题	药物发现与设计中心
作者单位	中国科学院上海药物研究所,药物发现与设计中心,上海 201203, 中国.
推荐引用方式 GB/T 7714	芦静,郑明月,王雍,等. 基于子结构的递归分割树方法预测化合物皮肤致敏性(英文)[C]. 见:.