Computational Approach to Structural Alerts: Furans, Phenols, Nitroaromatics, and Thiophenes.
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DOI: 10.1021/acs.chemrestox.6b00336
Abstract: Structural alerts are commonly used in drug discovery to identify molecules likely to form reactive metabolites and thereby become toxic. Unfortunately, as useful as structural alerts are, they do not effectively model if, when, and… read more here.
Keywords: structural alerts; phenol nitroaromatic; computational approach; metabolism ... See more keywords