CISOC-PSCT: A predictive system for carcinogenic toxicity

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	CISOC-PSCT: A predictive system for carcinogenic toxicity
	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)
刊名	SAR QSAR Environ. Res.
	2004
卷号	15 期号:3 页码:217-235
ISSN号	1062-936X
其他题名	CISOC-PSCT: 致癌毒性预测系统
通讯作者	姚建华
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.
学科主题	计算机化学与化学信息学
收录类别	SCI
原文出处	http://dx.doi.org/10.1080/10629360410001697780
语种	英语
WOS记录号	WOS:000221768400006
公开日期	2013-02-26
内容类型	期刊论文
源URL	[http://202.127.28.38/handle/331003/20607]
专题	上海有机化学研究所_计算机化学与化学信息学研究室
推荐引用方式 GB/T 7714	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.
APA	廖泉.,姚建华.,李丰.,袁身刚.,J. P. Doucet.,...&范波涛.(2004).CISOC-PSCT: A predictive system for carcinogenic toxicity.SAR QSAR Environ. Res.,15(3),217-235.
MLA	廖泉,et al."CISOC-PSCT: A predictive system for carcinogenic toxicity".SAR QSAR Environ. Res. 15.3(2004):217-235.