González M P, Terán C, Teijeira M, González-Moa M J
Department of Organic Chemistry, Vigo University, C.P. 36200, Vigo, Spain.
Eur J Med Chem. 2005 Nov;40(11):1080-6. doi: 10.1016/j.ejmech.2005.04.014. Epub 2005 Jul 11.
The GEometry, Topology and Atom-Weights AssemblY approach has been applied to the study of the A(2A) adenosine receptors agonist effect of 29 adenosine analogues: N(6)-arylcarbamoyl, 2-arylalkynyl-N(6)-arylcarbamoyl, and N(6)-carboxamido derivatives. A model able to describe more than 77% of the variance in the experimental activity was developed with the use of the mentioned approach. In contrast, no one of four different approaches, including the use of Topological, Galvez Topological Charges indexes, Geometrical and WHIM descriptors were able to explain more than 70% of the variance in the mentioned property with the same number of variables in the equation.
几何、拓扑与原子权重组装方法已应用于29种腺苷类似物的A(2A)腺苷受体激动剂效应研究：N(6)-芳基甲酰基、2-芳基炔基-N(6)-芳基甲酰基和N(6)-羧酰胺衍生物。使用上述方法建立了一个能够描述实验活性中超过77%方差的模型。相比之下，包括使用拓扑、加尔韦斯拓扑电荷指数、几何和WHIM描述符在内的四种不同方法，在方程中使用相同数量变量时，没有一种能够解释上述性质中超过70%的方差。
