Pediatric patients are at elevated risk of adverse drug reactions, and there is insufficient information on drug safety in children. Complicating risk assessment in children, there are numerous age-dependent changes in the absorption, distribution, m...
We constructed machine learning-based pharmacokinetic prediction models with very high performance. The models were trained on 26138 and 16613 compounds involved in metabolic stability and cytochrome P450 inhibition, respectively. Because the compoun...
Drug metabolism and disposition: the biological fate of chemicals
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The systematic study of drug metabolism began in the 19th Century, but most of what we know now has been learned in the last 50 years. Drug metabolism continues to play a critical role in pharmaceutical development and clinical practice, as well as c...
Today, computational tools for the prediction of the metabolite structures of xenobiotics are widely available and employed in small-molecule research. Reflecting the availability of measured data, these in silico tools are trained and validated prim...
The aaccurate prediction of enzymes with environment detoxification functions is crucial, not only to achieve a better understanding of bioremediation strategies, but also to alleviate environmental pollution. In the present study, a novel machine le...