Toward in silico structure-based ADMET prediction in drug discovery

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In this article Gautier Moroy, Virginie Y. Martiny, Philippe Vayer, Bruno O. Villoutreix and Maria A. Miteva discuss recently reported in silico studies aiming at predicting small molecules binding to ADMET-related proteins based on the knowledge of the 3D structures of these macromolecules with a special emphasis on metabolizing enzymes.

Recent developments in in silico structure-based methods enable the tackling of some of these issues are discussed in this review.

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