Pragmatic Approaches to Using Computational Methods To Predict Xenobiotic Metabolism

In this study the performance of a selection of computational models for the prediction of metabolites and/or sites of metabolism was investigated. These included models incorporated in the MetaPrint2D-React, Meteor, and SMARTCyp software. The algorithms were assessed using two data sets: one a homo...

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Veröffentlicht in:Journal of chemical information and modeling 2013-06, Vol.53 (6), p.1282-1293
Hauptverfasser: Piechota, Przemyslaw, Cronin, Mark T. D, Hewitt, Mark, Madden, Judith C
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Sprache:eng
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