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Toward the accurate prediction of P450-mediated metabolism and adverse drug reactions using novel MM methods and QM-derived rules.

Toward the accurate prediction of P450-mediated metabolism and adverse drug reactions using novel MM methods and QM-derived rules.
使用新的 MM 方法和 QM 衍生规则准确预测 P450 介导的代谢和药物不良反应。
批准号：
469677-2014
负责人：
Moitessier, Nicolas
金额：
$2.91万
依托单位：
McGill University
依托单位国家：
加拿大
项目类别：
Collaborative Research and Development Grants
财政年份：
2014
资助国家：
加拿大
项目状态：
已结题
起止时间：
2014-01-01 至 2015-12-31
来源：
https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=563665
关键词：
TowardaccuratepredictionP450mediated

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Despite the large investment in toxicology and clinical trials of drug candidates, adverse drug reactions remain a leading cause of drug withdrawal. This form of toxicity of drugs may only affect a small fraction of the patients and is not detected in clinical trials. However, if the drug is already on the market and widely used this toxicity may be fatal. Over the years, medicinal chemists have relied on "structural alerts" to identify potential toxicity of drugs and more specifically idiosyncratic toxicity. These functional groups are often activated by metabolic enzymes (e.g., P450) into reactive metabolites leading to the observed toxicity. However the presence of such a functional group does not always correlate with toxicity as the bioactivation
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