Identification of common functional configurations among molecules
Identification of common functional configurations among molecules
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DOI：
10.1021/ci950273r
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发表时间：
1996-05-01
期刊：
影响因子：
--
通讯作者：
Sprague, P
中科院分区：
文献类型：
--
作者：
Barnum, D;Greene, J;Sprague, P
描述了一种用于识别一组分子共有的化学特征的三维构型的新算法。该算法根据输入集的共同程度及其估计的稀有性对每个配置进行评分。该算法可应用于具有大型（数百个）构象模型的分子。讨论了将该算法应用于三个数据集的结果：PAF 拮抗剂、HIV 逆转录酶抑制剂和 HIV 蛋白酶抑制剂。特别令人感兴趣的是一组 HIV 逆转录酶抑制剂的常见构型；最近文献中描述的两种新的、有效的抑制剂具有这种结构。
A new algorithm for identifying three-dimensional configurations bf chemical features common to a set of molecules is described. The algorithm scores each configuration based both on the degree to which it is common to the input set and its estimated rarity. The algorithm can be applied to molecules with large (several hundred) conformational models. Results from the application of this algorithm to three data sets are discussed: PAF antagonists, HIV reverse transcriptase inhibitors, and HIV protease inhibitors. Of particular interest is a common configuration identified for a set of HIV reverse transcriptase inhibitors; this configuration is shared by two new, potent inhibitors that were recently described in the literature.