Virtual screening based on one-class classification (Q2900848)
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scientific article; zbMATH DE number 6059902
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| English | Virtual screening based on one-class classification |
scientific article; zbMATH DE number 6059902 |
Statements
Virtual screening based on one-class classification (English)
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26 July 2012
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ligands
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QSAR/QSPR method
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LOOCV method
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Tanimoto index
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This paper is devoted to the virtual screening of a data base of ligands structure. The method of one-class classification is used. For ligands' parameters presented in the DUD (Directory of Useful Decoys) there are calculated fragmentary descriptors and then by the ``leave-one-out cross validation'' method and by the SVM (Support Vector Machines) method the one-class model is constructed. The Gauss function is applied to nonlinear transform tool.
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0.698996365070343
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0.6944248676300049
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0.6908684968948364
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0.6842349171638489
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