QSAR and Molecular Modeling Approaches for Prediction of Drug Metabolism
Rodolpho C. Braga, Vinícius M. Alves, Flavia C. Silva, Carolina Horta Andrade · Encyclopedia of Drug Metabolism and Interactions · 2015
Abstract Many drug candidates fail during the drug development process due to an inappropriate pharmacokinetic profile. Biological evaluations are expensive and time consuming, thus, there is a strong need to develop cheap and fast alternatives. Computational methods have earned prestige the last decades as reliable tool to predict biological properties. In this chapter, we present commonly usedin silicostrategies (both ligand‐ and structure‐based) to evaluate the site of metabolism (SOM) of compounds that lack of experimental information.