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Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates
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Università di Padova.
, ‡Molecular Networks GmbH.
, §Universität Erlangen-Nürnberg.
Section:Abstract
Each drug can potentially be metabolized by different CYP450 isoforms. In the development of new drugs, the prediction of the metabolic fate is important to prevent drug−drug interactions. In the present study, a collection of 580 CYP450 substrates is deeply analyzed by applying multi- and single-label classification strategies, after the computation and selection of suitable molecular descriptors. Cross-training with support vector machine, multilabel k-nearest-neighbor and counterpropagation neural network modeling methods were used in the multilabel approach, which allows one to classify the compounds simultaneously in multiple classes. In the single-label models, automatic variable selection was combined with various cross-validation experiments and modeling techniques. Moreover, the reliability of both multi- and single-label models was assessed by the prediction of an external test set. Finally, the predicted results of the best models were compared to show that, even if the models present similar performances, the multilabel approach more coherently reflects the real metabolism information.
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This article has been cited by 4 ACS Journal articles (4 most recent appear below).
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Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers
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Feixiong Cheng, Yue Yu, Jie Shen, Lei Yang, Weihua Li, Guixia Liu, Philip W. Lee, and Yun TangJournal of Chemical Information and Modeling2011 Article ASAPAdverse side effects of drug–drug interactions induced by human cytochrome P450 (CYP) inhibition is an important consideration, especially, during the research phase of drug discovery. It is highly desirable to develop computational models that can ...
Pharmaceutical Perspectives of Nonlinear QSAR Strategies
Lisa Michielan and Stefano MoroJournal of Chemical Information and Modeling2010 50 (6), 961-978Pharmaceutical Perspectives of Nonlinear QSAR Strategies
Lisa Michielan and Stefano MoroJournal of Chemical Information and Modeling2010 50 (6), 961-978
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History
- Published In Issue November 23, 2009
- Article ASAPNovember 02, 2009
- Received: August 10, 2009
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