Analysis of Kinase Inhibitor Selectivity using a Thermodynamics-Based Partition Index
Analysis of Kinase Inhibitor Selectivity using a Thermodynamics-Based Partition Index
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DOI：
10.1021/jm100301x
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发表时间：
2010-06-10
影响因子：
7.3
通讯作者：
Sun, Yaxiong
中科院分区：
文献类型：
--
作者：
Cheng, Alan C.;Eksterowicz, John;Sun, Yaxiong
在寻找安全、有效的激酶抑制剂作为药物的过程中，通常使用激酶谱分析小组早期评估选择性。在这里，我们提出了一个基于热力学原理的选择性指数，可以帮助分析得到的数据。“分区”选择性指数易于计算，并且适用于其他广泛使用的指数无法实现的某些情况。它在分析药物化学中经常遇到的小的、集中的选择性面板数据时非常有用。对于较大的“激酶组”面板，分区指数允许相对于一个激酶或多个感兴趣的激酶的选择性评估。
In the quest for safe, efficacious kinase inhibitors as drugs, selectivity is often assessed early using kinase profiling panels. Here we present a selectivity index based on thermodynamics principles that can help in analysis of the resulting data. The "partition" selectivity index is easy to calculate and is applicable in certain situations where other widely used indices are not. It is uniquely useful in analysis of small, focused selectivity panel data frequently encountered in medicinal chemistry hit-to-lead and lead optimization. For larger "kinome" panels, the partition index allows assessment of selectivity relative to a kinase or multiple kinases of interest.