The Rise and Fall of a Scaffold: A Trend Analysis of Scaffolds in the Medicinal Chemistry Literature,Journal of Medicinal Chemistry

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The Rise and Fall of a Scaffold: A Trend Analysis of Scaffolds in the Medicinal Chemistry Literature
Journal of Medicinal Chemistry ( IF 6.8 ) Pub Date : 2017-12-13 00:00:00 , DOI: 10.1021/acs.jmedchem.7b00954
Barbara Zdrazil ₁ , Rajarshi Guha ₂

Affiliation

Scaffolds are a core concept in medicinal chemistry, and they can be the focus of multiple independent development efforts over an extended period. Thus, scaffold associated properties can vary over time, possibly showing consistently increasing or decreasing trends. We posit that such trends characterize the attention that the community pays to a scaffold. In this study, we employed data from ChEMBL20 to examine the evolution of scaffold features, such as enumerated compounds, biological activity, and liabilities, over 17 years. Our analysis highlights that certain properties such as enumerated compounds, but not liabilities, show statistically significant increasing trends for some scaffolds. We also attempt to explain why a scaffold receives more attention over time and highlight that obvious aspects such as synthetic feasibility do not explicitly drive attention. In summary, trend analyses of scaffold properties could support scaffold selection and prioritization in small molecule development projects.

中文翻译：

支架的兴衰：药物化学文献中支架的趋势分析

支架是药物化学中的核心概念，它们可能成为长期以来多项独立开发工作的重点。因此，与支架相关的特性可以随时间变化，可能始终显示出不断增加或减少的趋势。我们认为，这种趋势体现了社区对脚手架的关注。在这项研究中，我们使用了来自ChEMBL20的数据来检查17年来支架特征的演变，例如列举的化合物，生物活性和负债。我们的分析强调，某些属性（例如枚举化合物）而不是负债，显示出某些脚手架的统计显着增长趋势。我们还试图解释为什么脚手架会随着时间的流逝而受到更多关注，并强调了诸如合成可行性之类的明显方面并没有明确地引起人们的注意。总之，对支架性质的趋势分析可以支持小分子开发项目中支架的选择和优先排序。

更新日期：2017-12-13

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