Despite significant investment of resources, around 40% of drug candidates are discontinued due to toxicity, often arising from reactions between electrophilic drugs or drug metabolites and nucleophilic biological macromolecules, like DNA and proteins. A deep convolution neural network tp predict both sites of reactivity (SOR) and molecular reativity. Cross-validated predictions predicted with 89.8% AUC DNA SOR, and with 94.4% AUC protein SOR, separating reactive molecules with DNA and protein from nonreactive molecules with cross-validated AUCs of 78.7% and 79.8%, respectively.
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