Saíz-Urra Liane, González Maykel Pérez, Fall Yagamare, Gómez Generosa
Chemical Bioactive Center, Central University of Las Villas, Santa Clara, Villa Clara, CP 54830, Cuba.
Eur J Med Chem. 2007 Jan;42(1):64-70. doi: 10.1016/j.ejmech.2006.08.005. Epub 2006 Oct 9.
The GEometry, Topology, and Atom-Weights AssemblY (GETAWAY) approach has been applied to the study of the HIV-1 integrase inhibition of 172 compounds that belong to 11 different chemistry families. A model able to describe more than 68.5% of the variance in the experimental activity was developed with the use of the mentioned approach. In contrast, none of the five different approaches, including the use of Randić Molecular Profiles, Geometrical, RDF, 3D-MORSE and WHIM descriptors was able to explain more than 62.4% of the variance in the mentioned property with the same number of variables in the equation. Finally, after extracting five compounds considered by us as outliers the model was able to describe more than 72.5% of the variance in the experimental activity.
几何、拓扑与原子权重组装（GETAWAY）方法已应用于对属于11个不同化学家族的172种化合物的HIV-1整合酶抑制作用的研究。使用上述方法开发了一个能够描述超过68.5%实验活性方差的模型。相比之下，包括使用兰迪奇分子轮廓、几何、径向分布函数、3D-MORSE和WHIM描述符在内的五种不同方法，在方程中使用相同数量变量时，均无法解释超过62.4%的上述性质方差。最后，在提取了我们认为是异常值的五种化合物后，该模型能够描述超过72.5%的实验活性方差。
