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学科主题: 物理化学
题名: A QSRR Model for Identification of Taxanes and Their Metabolites By Prediction Retention Time on UFLC
作者: Dong PP(董佩佩) ;  Ge GB(葛广波) ;  Zhang YY(张延延) ;  Zhang JW(张江伟) ;  Ai CZ(艾纯芝) ;  Yang L(杨凌)
会议名称: 2nd ASIAN PACIFIC REGIONAL ISSX MEETING
会议日期: 2008-5-11
出版日期: 2008-05-11
会议地点: 中国
通讯作者: 杨凌
部门归属: 十八室
主办者: DRUG METABOLISM REVIEWS
摘要: Ultra-flow liquid chromatography (UFLC) is one of the most promising devices in separation as for its high throughput, good chromatographic performance and high speediness. We intended to build a QSRR model to predict the gradient retention time of taxanes on UFLC, so as to aid in the identification of the metabolites and optimization of separation conditions. We obtained the retention data of 28 taxanes under the same gradient elution, and a large set of molecular descriptors including the semi-empirical descriptors and the E-dragon descriptors were computed to characterize the structures. Genetic algorithm-partial least square (GA-PLS) was adopted to choose variables, then the chosen variables were used to build models for prediction of retention time by multi-linear regression (MLR), artificial neural network (ANN), and support vector machine (SVM) separately. At last, we build a good model by SVM with the statistical results of R2=0.94, the absolute error between calculated and real retention time less than 1 minutes for external test set. In order to test the generalization of this model, the retention time of metabolites about paclitaxel and cephalomannie were also predicted, through the predicted retention time, we can discriminate metabolites at different sites. Our QSRR model is not only useful in identification of metabolites; but also will help in separation and identification of new compounds.
语种: 中文
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内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/113476
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Dong PP,Ge GB,Zhang YY,et al. A QSRR Model for Identification of Taxanes and Their Metabolites By Prediction Retention Time on UFLC[C]. 见:2nd ASIAN PACIFIC REGIONAL ISSX MEETING. 中国. 2008-5-11.
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