支架搜索:组合文库设计中相似环系统的自动识别

Quantitative Structure-activity Relationships Pub Date : 2002-12-01 DOI:10.1002/QSAR.200290001

M. Bohl, J. Dunbar, E. Gifford, D. Wild, P. Willett, D. Wilton

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引用次数: 19

摘要

刚性环系统可用于定位三维空间中的受体结合官能团，因此它们在组合文库的设计中发挥着越来越重要的作用。本文讨论了使用形状相似方法来识别与用户定义的目标环系统在结构上相似并对齐的环系统。这些系统可以用作构建组合库的替代支架。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Scaffold Searching: Automated Identification of Similar Ring Systems for the Design of Combinatorial Libraries

Rigid ring systems can be used to position receptor-binding functional groups in 3D space and they thus play an increasingly important role in the design of combinatorial libraries. This paper discusses the use of shape-similarity methods to identify ring systems that are structurally similar to, and aligned with, a user-defined target ring system. These systems can be used as alternative scaffolds for the construction of a combinatorial library.

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Quantitative Structure-activity Relationships

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