用于预测苯衍生物化合物毒理学性质的定量构效关系
Quantitative structure-activity relationship to predict toxicological properties of benzene derivative compounds.
作者信息
González Maykel Pérez, Helguera Aliuska Morales, Cabrera Miguel Angel
机构信息
Drug Design Department, Experimental Sugar Cane Station 'Villa Clara-Cienfuegos', Ranchuelo, Villa Clara 53100, Cuba.
出版信息
Bioorg Med Chem. 2005 Mar 1;13(5):1775-81. doi: 10.1016/j.bmc.2004.11.059.
TOPological Sub-structural MOlecular DEsign (TOPS-MODE) was used to assess acute aquatic toxicity of a series of 69 benzene derivatives. The obtained model was able to explain more than 88% of data variance, stressing the importance of molecule hydrophobicity and its dipolar moment, as well as the distance between their bonds to describe the property under study. On the other hand, this model was better than those obtained with Dragon software (Constitutional, Galvez topological charges indices and BCUT) using the same number of variables. This approach proved to be a very good method to assess acute aquatic toxicity of these king of compounds, which could be applied to other series of substances.
拓扑子结构分子设计（TOPS-MODE）用于评估一系列69种苯衍生物的急性水生毒性。所获得的模型能够解释超过88%的数据方差，强调了分子疏水性及其偶极矩的重要性，以及它们键之间的距离对描述所研究性质的重要性。另一方面，该模型优于使用相同数量变量通过Dragon软件（结构、加尔韦斯拓扑电荷指数和BCUT）获得的模型。这种方法被证明是评估这类化合物急性水生毒性的一种非常好的方法，可应用于其他系列的物质。
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