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    Sep 2012
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    Expert Opinion Drug Metab Toxicol, 2012, 8(12), pp1579-87
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Latest advances in computational genotoxicity prediction

Greene N; Naven RT; Williams RV;

In silico prediction of genotoxicity is a fundamental part of screening strategies for the assessment of genotoxic impurities in drug products. However, the concept of using chemical similarity to infer mutagenic potential from one of known activity to another whose activity is unknown remains a scientific challenge. Similarly, defining when an in silico model prediction can be considered to be reliable is also difficult. Reaction mechanisms and the functional group building blocks of chemistry are pretty much constant, and so when data-gaps appear, it tends to be for compounds that have been regularly used but rarely tested.

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