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Chunxia Xue

dblp:05/3573 · DBLP profile ↗
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1ranked-venue papers
0as first author
0since 2021 · last 2006
—ORCID · unresolved

Domains — the database's venue-derived domains; a paper can count in several

Applied, interdisciplinary, general and emerging computing · 1

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

Topics — the 3 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Bioinformatics and computational biology › molecular informatics › cheminformatics
toxicity prediction
0.112006
Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine · Bioinform. 2006
Bioinformatics and computational biology
drug discovery
0.012006
Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine · Bioinform. 2006
Bioinformatics and computational biology › drug discovery › molecular optimization
lead optimization
0.012006
Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine · Bioinform. 2006

Methods — techniques the papers use, named apart from their topics

support vector machine · 0.1probabilistic estimation · 0.1molecular electrophilicity vector · 0.1
YearPublicationVenuePosition
2006 Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine
abstract
MOTIVATION: Mutagenicity is among the toxicological end points that pose the highest concern. The accelerated pace of drug discovery has heightened the need for efficient prediction methods. Currently, most available tools fall short of the desired degree of accuracy, and can only provide a binary classification. It is of significance to develop a discriminative and informative model for the mutagenicity prediction. RESULTS: Here we developed a mutagenic probability prediction model addressing the problem, based on datasets covering a large chemical space. A novel molecular electrophilicity vector (MEV) is first devised to represent the structure profile of chemical compounds. An extended support vector machine (SVM) method is then used to derive the posterior probabilistic estimation of mutagenicity from the MEVs of the training set. The results show that our model gives a better performance than TOPKAT (http://www.accelrys.com) and other previously published methods. In addition, a confidence level related to the prediction can be provided, which may help people make more flexible decisions on chemical ordering or synthesis. AVAILABILITY: The binary program (ZGTOX_1.1) based on our model and samples of input datasets on Windows PC are available at http://dddc.ac.cn/adme upon request from the authors.
Mingyue Zheng, Chunxia Xue, Weiliang Zhu, Kaixian Chen, Xiaomin Luo, Hualiang Jiang
Bioinform.3