MOLMAP Descriptor and Its Application to Mutagenicity Prediction

	MOLMAP Descriptor and Its Application to Mutagenicity Prediction
	Zhang QY ; Long HL ; Feng XL ; Suo JJ ; Zhang DD ; Li JY ; Xu LZ ; Xu L
刊名	acta physico-chimica sinica
	2012
卷号	28 期号:3 页码:541-546
关键词	GENOME-SCALE CLASSIFICATION SUPPORT VECTOR MACHINE RANDOM FOREST METABOLIC REACTIONS CHEMICAL-REACTIONS IDENTIFICATION CARCINOGENS ASSIGNMENT SELECTION MODELS
ISSN号	1000-6818
通讯作者	xu l
中文摘要	the molecular mapping of atom-level properties (molmap) descriptor was generated on the basis of chemical bond descriptors of a molecule by kohonen self-organizing map with a specific algorithm. the bond descriptors were composed of the physiochemical properties of the chemical bond, such as the difference of the charges between the two atoms and topological properties, such as the number of hetero-atoms connected to the two atoms. in this paper, the molmap descriptors were used to predict the mutagenicity of 4075 organic substances (2305 mutagens and 1770 nonmutagens in ames test). random forests were used to construct mathematical models with three kinds of descriptors: (1) molmap descriptors of different size; (2) global molecular descriptors; (3) the combination of molmap descriptors and global molecular descriptors. the correct prediction percentage of out of bag (oob) cross-validation of the whole data set reached 85.4%. to test the stability of the prediction model, it was used to predict the properties of a test set that was composed of 472 compounds collected from another database. the percentage of correct prediction of the test set was 86.7%. the prediction results were improved compared with the results of previous work.
收录类别	SCI收录期刊论文
语种	中文
WOS记录号	WOS:000301693800006
公开日期	2013-06-08
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/48291]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Zhang QY,Long HL,Feng XL,et al. MOLMAP Descriptor and Its Application to Mutagenicity Prediction[J]. acta physico-chimica sinica,2012,28(3):541-546.
APA	Zhang QY.,Long HL.,Feng XL.,Suo JJ.,Zhang DD.,...&Xu L.(2012).MOLMAP Descriptor and Its Application to Mutagenicity Prediction.acta physico-chimica sinica,28(3),541-546.
MLA	Zhang QY,et al."MOLMAP Descriptor and Its Application to Mutagenicity Prediction".acta physico-chimica sinica 28.3(2012):541-546.