Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


In Silico ADME Prediction: Data Sets and Models

Author(s): Gonzalo Colmenarejo.


The models available in the literature for the in silico prediction of ADME (absorption, distribution, metabolism, excretion) properties, as well as the data sets used to derive them, are reviewed. Special emphasis is given to describe the latest and most complete models, with the largest and most diverse data sets. Models for human intestinal absorption, oral bioavailability, plasma protein binding, blood-brain barrier permeation, Pglycoprotein substrates and inhibitors, and metabolism are reviewed and discussed. An attempt is made to describe the general picture emerging from each set of models when possible, as well as the issues remaining to address in the different areas for future work. These models are an example of the utility of models and computer simulations for the prediction of pharmacokinetics.

Keywords: in silico adme prediction, qsar, human intestinal absorption, bioavailability, plasma protein binding, bloodbrain barrier permeation, p-glycoprotein, metabolism

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Article Details

Year: 2005
Page: [365 - 376]
Pages: 12
DOI: 10.2174/157340905774330318
Price: $58