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Review Article

驱蚊剂设计的计算方法

卷 27, 期 1, 2020

页: [32 - 41] 页: 10

弟呕挨: 10.2174/0929867325666181029165413

价格: $65

摘要

背景: 鉴于目前许多蚊媒疾病，有必要设计新的驱蚊剂。 目的:综述作者在新型驱蚊剂计算机辅助设计方面的研究成果。 方法:两种方法在计算设计讨论了驱虫剂:a)定量结构活性关系(构象)研究的避蚊胺使用驱虫剂结构相关计算数学描述符,和b)基于药效团模型设计和发现新型的化合物包括虚拟筛选化合物数据库和新型类似物的合成。 结果:利用数学结构描述符可以开发出有效的QSARs。基于药效团的方法是发现新的驱避分子的有效工具。 结论:本文综述的结果表明，QSAR和基于药效团的方法均可用于设计新的驱避分子。

关键词: 驱蚊器，定量结构活性关系(QSAR)，数学结构描述符，分层的构象，三维药效团模型，虚拟筛选，新化学实体（NCE）的设计与发现，计算机辅助分子建模(CAMM)

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