Xin-Man Hu, Yan-Yao Hou, Xin-Ru Teng, Yong Liu, Yu Li, Wei Li, Yan Li, Chun-Zhi Ai
Cytochrome P450 (P450)-mediated bioactivation, which can lead to the hepatotoxicity through the formation of reactive metabolites (RMs), has been regarded as the major problem of drug failures. Herein, we purposed to establish machine learning models to predict the bioactivation of P450. On the basis of the literature-derived bioactivation dataset, models for Benzene ring, Nitrogen heterocycle and Sulfur heterocycle were developed with machine learning methods, i.e., Random Forest, Random Subspace, SVM and Naïve Bayes...
March 16, 2024: Archives of Toxicology