二维指纹在骨架跃迁中的有效性。
Effectiveness of 2D fingerprints for scaffold hopping.
机构信息
Information School, University of Sheffield,Western Bank, Sheffield, S10 2TN, UK.
出版信息
Future Med Chem. 2011 Mar;3(4):405-14. doi: 10.4155/fmc.11.4.
BACKGROUND
It has been suggested that similarity searching using 2D fingerprints may not be suitable for scaffold hopping.
METHODS
This article reports a detailed evaluation of the effectiveness of six common types of 2D fingerprints when they are used for scaffold-hopping similarity searches of the Molecular Design Limited Drug Data Report database, World of Molecular Bioactivity database and Maximum Unbiased Validation database.
RESULTS
The results demonstrate that 2D fingerprints can be used for scaffold hopping, with novel scaffolds being identified in nearly every search that was carried out. The degree of enrichment depends on the structural diversity of the actives that are being sought, with the greatest enrichments often being obtained using the extended connectivity fingerprint encoding a circular substructure of diameter four bonds (ECFP4) fingerprint.
CONCLUSION
2D fingerprints provide a simple and computationally efficient way of identifying novel chemotypes in lead-discovery programs.
背景
有人认为，使用 2D 指纹进行相似性搜索可能不适合支架跳跃。
方法
本文详细评估了六种常见类型的 2D 指纹在用于 Molecular Design Limited Drug Data Report 数据库、World of Molecular Bioactivity 数据库和 Maximum Unbiased Validation 数据库的支架跳跃相似性搜索时的有效性。
结果
结果表明，2D 指纹可用于支架跳跃，几乎每次搜索都能发现新的支架。富集程度取决于正在寻找的活性物质的结构多样性，使用扩展连接指纹（ECFP4 指纹）对四键直径的环状子结构进行编码，通常可以获得最大的富集。
结论
2D 指纹为在先导发现计划中识别新的化学型提供了一种简单、计算效率高的方法。
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