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Mauricio Di Ianni, Alan Talevi, Eduardo A. Castro and Luis E. Bruno-Blanch Development of a highly specific ensemble of topological models for early identification of P-glycoprotein substrates Journal of Chemometrics 25

Version of Record online: 17 FEB 2011 | DOI: 10.1002/cem.1376

P-glycoprotein is a promiscuous ATP-dependent transporter responsible for multidrug resistance issues in a wide range of diseases. Here we present a highly specific ensemble of topological models obtained through data fusion, aimed to early recognition of Pgp substrates. The models presented here may be applied in virtual screening campaigns in order to discard potential Pgp substrates at the early stage of drug development projects.

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