The INPHARMA technique for pharmacophore mapping: A theoretical guide to the method
The INPHARMA technique for pharmacophore mapping: A theoretical guide to the method
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DOI：
10.1016/j.jmr.2009.06.006
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发表时间：
2009-09-01
影响因子：
2.2
通讯作者：
Carlomagno, Teresa
中科院分区：
文献类型：
--
作者：
Orts, Julien;Griesinger, Christian;Carlomagno, Teresa
在药物发现的过程中。INPHARMA可用于推导相互结合的受体/先导化合物复合物的结构，Kd在μ M至mM范围内。为了获得成功，该方法需要调整各种参数，这些参数取决于结合事件的物理常数和受体大小。在这里，我们提出了一个彻底的理论分析INPHARMA配体间NOE效应的实验参数和物理常数的依赖。这种分析有助于实验者选择正确的实验参数，从而实现方法的最佳性能。(C)2009 Elsevier Inc. All rights reserved.
During the process of drug discovery. INPHARMA can be used to derive the structure of receptor/lead compound complexes binding to each other with a K-d in the mu M to mM range. To be successful, the methodology needs adjustment of various parameters that depend on the physical constants of the binding event and on the receptor size. Here we present a thorough theoretical analysis of the INPHARMA inter-ligand NOE effect in dependence of experimental parameters and physical constants. This analysis helps the experimentalist to choose the correct experimental parameters and consequentially to achieve optimal performance of the methodology. (C) 2009 Elsevier Inc. All rights reserved.