Metabolic studies usually neglect to report or investigate aldehydes, even though they can be toxic. It is assumed that they are efficiently detoxified into carboxylic acids and alcohols. Nevertheless, some aldehydes are reactive and escape detoxification pathways to cause adverse events by forming DNA and protein adducts. This model accurately predicted the site of N-dealkylation within metabolized substrates (97% top-two and 94% area under the ROC curve).

Please cite:

  1. Computationally Assessing the Bioactivation of Drugs by N-Dealkylation Na Le Dang, Tyler B. Hughes, Grover P. Miller, and S. Joshua Swamidass. Chemical Research in Toxicology 2018 31 (2), 68-80. https://doi.org/10.1021/acs.chemrestox.7b00191