异型生物质的
代谢物
生物转化
毒性
药品
药物代谢
药理学
药物作用
化学
计算生物学
生化工程
生物
生物化学
工程类
有机化学
酶
作者
Д. А. Филимонов,Alexander V. Dmitriev,А. В. Рудик,Vladimir Poroikov
出处
期刊:Computational methods in engineering & the sciences
日期:2023-01-01
卷期号:: 21-51
标识
DOI:10.1007/978-3-031-20730-3_2
摘要
Biotransformation of drug-like compounds in the human body may lead to the adverse or toxic effects caused by their metabolites. During early pharmaceutical drug R&D, experimental metabolite structure is often not yet available. To increase the safety profile of novel pharmaceutical agents, a computer-aided assessment of toxicity should be performed based on the structural formulae of both parent compounds and their metabolites. In this chapter, we survey current approaches to the drug metabolite prediction, with subsequent estimation of their action potentially leading to undesirable biological effects. Herein, we propose the concept of integral toxicity that concomitantly reflects the overall biological activity of a pharmaceutical substance and its metabolites. The current possibilities and limitations of the multifaceted computational assessment of xenobiotics toxicity are discussed.
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