文章基本信息

标题：Structure-based molecular modeling in SAR analysis and lead optimization
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作者：Veronika Temml ; Zsofia Kutil
期刊名称：Computational and Structural Biotechnology Journal
印刷版ISSN：2001-0370
出版年度：2021
卷号：19
页码：1431-1444
DOI：10.1016/j.csbj.2021.02.018
出版社：Computational and Structural Biotechnology Journal
摘要：In silico methods like molecular docking and pharmacophore modeling are established strategies in lead identification. Their successful application for finding new active molecules for a target is reported by a plethora of studies. However, once a potential lead is identified, lead optimization, with the focus on improving potency, selectivity, or pharmacokinetic parameters of a parent compound, is a much more complex task. Even though in silico molecular modeling methods could contribute a lot of time and cost-saving by rationally filtering synthetic optimization options, they are employed less widely in this stage of research. In this review, we highlight studies that have successfully used computer-aided SAR analysis in lead optimization and want to showcase sound methodology and easily accessible in silico tools for this purpose.
关键词：Docking ; Pharmacophore modeling ; Lead optimization ; Structure-activity relationship ; Molecular modeling