Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT

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	Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT
	LAGUNIN ALEXEY ; FILIMONOV DMITRII ; ZAKHAROV ALEXEY ; XIE WEI ; HUANG YING ; ZHU FUCHENG ; SHEN TIANXIANG ; Yao JH(姚建华) ; POROIKOV VLADIMIR
刊名	QSAR Comb. Sci.
	2009
卷号	28 期号:8 页码:806-810
ISSN号	1611-020X
其他题名	计算机辅助啮齿动物致癌毒性预测系统：PASS和CISOC-PSCT
通讯作者	POROIKOV VLADIMIR
英文摘要	Computer-aided prediction of rodent carcinogenicity for the external test set consisting of 293 chemicals was performed by PASS (Prediction of Activity Spectra for Substances) and by CISOC-PSCT. The set included 64 carcinogens from ISS Carcinogens Data Bank and 229 noncarcinogens from the Prestwick Chemical Library. We calculated the accuracy of carcinogenicity prediction by PASS and CISOC-PSCT in apart, and by the two programs together (the consensus model). Sensitivity, specificity and accuracy (concordance) were calculated for the external test set by PASS (0.81, 0.74, 0.76), by CISOC-PSCT (0.36, 0.89, 0.77) and by the consensus model (0.69, 0.86, 0.83). Thus, taking into account the prediction results of two computer programs for rodent carcinogenicity the consensus model increases the accuracy of prediction.
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/10.1002/qsar.200860192
语种	英语
WOS记录号	WOS:000269223200007
公开日期	2013-03-11
内容类型	期刊论文
源URL	[http://202.127.28.38/handle/331003/23732]
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	LAGUNIN ALEXEY,FILIMONOV DMITRII,ZAKHAROV ALEXEY,et al. Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT[J]. QSAR Comb. Sci.,2009,28(8):806-810.
APA	LAGUNIN ALEXEY.,FILIMONOV DMITRII.,ZAKHAROV ALEXEY.,XIE WEI.,HUANG YING.,...&POROIKOV VLADIMIR.(2009).Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT.QSAR Comb. Sci.,28(8),806-810.
MLA	LAGUNIN ALEXEY,et al."Computer-Aided Prediction of Rodent Carcinogenicity by PASS and CISOC-PSCT".QSAR Comb. Sci. 28.8(2009):806-810.