In Silico Prediction of Caco‐2 Cell Permeability by a Classification QSAR Approach

Pham‐The, Hai; González‐Álvarez, Isabel; Bermejo, Marival; Mangas‐Sanjuán, Víctor; Centelles, Inmaculada; Garrigues, Teresa; Ángel Cabrera‐Pérez, Miguel

doi:10.1002/minf.201000118

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In Silico Prediction of Caco‐2 Cell Permeability by a Classification QSAR Approach

Published in Molecular Informatics • Mar 31, 2011

Authors:

Hai Pham‐The

Isabel González‐Álvarez

Marival Bermejo

Abstract

In the present study, 21 validated QSAR models that discriminate compounds with high Caco-2 permeability (Papp ≥8×10(-6) cm/s) from those with moderate-poor permeability (Papp <8×10(-6) cm/s) were developed on a novel large dataset of 674 compounds. 20 DRAGON descriptor families were used. The globa...

Subject

Quantitative structure–activity relationship

In silico

Caco-2

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