Abstract
By way of example, we discuss the apparent `failure' of in silico ADME/Tox models and attempt to understand the causes. Often, the interpretation of the success of models lies in their use and the expectations of the user. Other times, models are, in fact, of little value. Disappointing results can be linked to the key aspects of the model and modeling procedure, many of these related to the original data and its interpretation. We make recommendations to providers of models regarding the development, description, and use of models as well as the data and information that are important to understanding a model's quality and scope of use.
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Stouch, T.R., Kenyon, J.R., Johnson, S.R. et al. In silico ADME/Tox: why models fail. J Comput Aided Mol Des 17, 83–92 (2003). https://doi.org/10.1023/A:1025358319677
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DOI: https://doi.org/10.1023/A:1025358319677