Study on the Structure‐Activity Relationship of New Anti‐HIV Nucleoside Derivatives Based on the Support Vector Machine Method
Identifieur interne : 000276 ( France/Analysis ); précédent : 000275; suivant : 000277Study on the Structure‐Activity Relationship of New Anti‐HIV Nucleoside Derivatives Based on the Support Vector Machine Method
Auteurs : Jie Wang ; Huanxiang Liu ; Shen Qin ; Xiaojun Yao [République populaire de Chine] ; Mancang Liu ; Zhide Hu ; Botao Fan [France]Source :
- QSAR & Combinatorial Science [ 1611-020X ] ; 2007-02.
English descriptors
- Teeft :
- Active compounds, Ch2oh, Chem, Classification model, Comput, Derivative, Descriptor, Electrostatic descriptors, Full papers, Gmbh, Hyperplane, Immune system, Kernel type, Kgaa, Molecular descriptors, Molecular structure, Molecular structures, Molecule, Mpcn mnrio mpcc, Nonlinear, Nonlinear model, Nucleoside, Nucleoside derivatives, Och2, Overall accuracy, Partial charge, Ppsa, Qsar, Qsar comb, Repulsion, Structural features, Total accuracy, Training data, Verlag, Verlag gmbh, Weighted ppsa, Weinheim.
Abstract
Support Vector Machine (SVM) was used for the classification of the activity of the new anti‐HIV nucleosides derivatives for a large and diverse data set using the twelve descriptors that were calculated from the molecular structure alone. The molecular descriptors were selected by the stepwise Linear Discriminant Analysis (LDA) method implemented in SPSS. The correlation between all the descriptors was lower than 0.85. At the same time, in order to build a nonlinear model to classify the new anti‐HIV drugs according to their activities, the data set was divided into two subgroups: the training set and the testing set. The nonlinear model gives satisfactory results, which can classify correctly 91.5% of the compounds in the training set and 91.4% of the compounds in the testing set. In addition, this paper provides a new and effective method for classifying the new anti‐HIV nucleoside derivatives from their structures according to their activities and gives some insight into structural features related to the activity of the drugs.
Url:
DOI: 10.1002/qsar.200510166
Affiliations:
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the new anti‐HIV nucleosides derivatives for a large and diverse data set using the twelve descriptors that were calculated from the molecular structure alone. The molecular descriptors were selected by the stepwise Linear Discriminant Analysis (LDA) method implemented in SPSS. The correlation between all the descriptors was lower than 0.85. At the same time, in order to build a nonlinear model to classify the new anti‐HIV drugs according to their activities, the data set was divided into two subgroups: the training set and the testing set. The nonlinear model gives satisfactory results, which can classify correctly 91.5% of the compounds in the training set and 91.4% of the compounds in the testing set. In addition, this paper provides a new and effective method for classifying the new anti‐HIV nucleoside derivatives from their structures according to their activities and gives some insight into structural features related to the activity of the drugs.</div></front></TEI><affiliations><list><country><li>France</li><li>République populaire de Chine</li></country><region><li>Île-de-France</li></region><settlement><li>Paris</li></settlement></list><tree><noCountry><name sortKey="Hu, Zhide" sort="Hu, Zhide" uniqKey="Hu Z" first="Zhide" last="Hu">Zhide Hu</name><name sortKey="Liu, Huanxiang" sort="Liu, Huanxiang" uniqKey="Liu H" first="Huanxiang" last="Liu">Huanxiang Liu</name><name sortKey="Liu, Mancang" sort="Liu, Mancang" uniqKey="Liu M" first="Mancang" last="Liu">Mancang Liu</name><name sortKey="Qin, Shen" sort="Qin, Shen" uniqKey="Qin S" first="Shen" last="Qin">Shen Qin</name><name sortKey="Wang, Jie" sort="Wang, Jie" uniqKey="Wang J" first="Jie" last="Wang">Jie Wang</name></noCountry><country name="République populaire de Chine"><noRegion><name sortKey="Yao, Xiaojun" sort="Yao, Xiaojun" uniqKey="Yao X" first="Xiaojun" last="Yao">Xiaojun Yao</name></noRegion></country><country name="France"><region name="Île-de-France"><name sortKey="Fan, Botao" sort="Fan, Botao" uniqKey="Fan B" first="Botao" last="Fan">Botao Fan</name></region></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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