The Scaffold Tree: An Efficient Navigation in the Scaffold Universe
The Scaffold Tree: An Efficient Navigation in the Scaffold Universe
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DOI：
10.1007/978-1-60761-839-3_10
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发表时间：
2011-01-01
期刊：
影响因子：
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通讯作者：
Renner, Steffen
中科院分区：
文献类型：
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作者：
Ertl, Peter;Schuffenhauer, Ansgar;Renner, Steffen
支架树算法（J Chem Inf Model 47 47-58，2007）允许通过基于分子的支架将分子组排列成独特的树层次来组织大的分子数据集，其中支架形成这种树的叶节点。通过使用化学上有意义的规则集从更复杂的支架中迭代移除环来创建层次结构，直到获得单个根环。分类是确定性的，独立于数据集，并且随着数据集中包含的化合物的数量线性缩放。在这篇综述中，我们总结了支架树方法的基本原理，并回顾了它的应用，这出现在最近的药物化学文献中，包括使用支架树可视化的大型化学数据集，化合物聚类，和识别新的生物活性分子。参考几个计算机程序，包括互联网上提供的免费工具，还提供了允许基于分子的支架进行分子的分类和可视化的方法
The Scaffold Tree algorithm (J Chem Inf Model 47 47-58, 2007) allows to organize large molecular data sets by arranging sets of molecules into a unique tree hierarchy based on their scaffolds, with scaffolds forming leaf nodes of such tree. The hierarchy is created by iterative removal of rings from more complex scaffolds using chemically meaningful set of rules, until a single, root ring is obtained The classification is deterministic, data set independent, and scales linearly with the number of compounds included in the data set. In this review we summarize the basic principles of the Scaffold Tree methodology and review its applications, which appeared in recent medicinal chemistry literature, including the use of Scaffold Trees for visualization of large chemical data sets, compound clustering, and the identification of novel bioactive molecules References to several computer programs, including also free tools available on the Internet, allowing to perform classification and visualization of molecules based on their scaffolds are also provided