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学科主题: 计算机化学与化学信息学
题名: CISOC-PSCT: A predictive system for carcinogenic toxicity
其他题名: CISOC-PSCT: 致癌毒性预测系统
作者: Liao Q(廖泉) ; Yao JH(姚建华) ; Li F(李丰) ; Yuan SG(袁身刚) ; J. P. Doucet ; A. Panaye ; Fan BT(范波涛)
通讯作者: 姚建华
刊名: SAR QSAR Environ. Res.
发表日期: 2004
卷: 15, 期:3, 页:217-235
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所; 法国巴黎第七大学ITODYS
英文摘要: A SAR based carcinogenic toxicity prediction system, CISOC-PSCT, was developed. It consisted of two principal phases: the construction of relationships between structural descriptors and carcinogenic toxicity indices, and prediction of the toxicity from the SAR model. The training set included 2738 carcinogenic and 4130 non-carcinogenic compounds. Three predefined topological types of substructures termed Star, Path and Ring were used to generate the descriptors for each structure in the training set. In this system, the defined carcinogenic toxicity index (CTI) was obtained from the probability of a structural descriptor to either belong to the carcinogenic or non-carcinogenic compounds. Based on these structural descriptors and their CTI, a SAR model was derived. Then the carcinogenic possibility (CP) and the-carcinogenic impossibility (CIP) of compounds were predicted. The model was tested from a testing set of 304 carcinogenic compounds (MDL toxicity database), 460 non-carcinogenic compounds (CIVIC database) and 94 compounds extracted from two traditional Chinese medicine herbs.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000221768400006
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20607
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
Liao Q,Yao JH,Li F,et al. CISOC-PSCT: A predictive system for carcinogenic toxicity[J]. SAR QSAR Environ. Res.,2004,15(3):217-235.
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