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利用比较分子场分析法(CoMFA)研究了25种取代硝基苯类化合物对斜生栅列藻的急性毒性与其结构间的三维构效关系(3D-QSAR), 得到了具有较强预测能力的3D-QSAR模型. 在此基础上, 更全面地剖析了化合物结构与活性之间的内在关系, 为毒性作用机理的深入探讨提供了理论指导.
Comparative molecular field analysis (CoMFA) was used to study the 3D-QSAR of the acute toxicity of 25 substituted nitrobenzenes and their structures. 3D-QSAR model.On the basis of this, a more comprehensive analysis of the intrinsic relationship between the structure and activity of the compound provides a theoretical guidance for further study on the mechanism of toxic effects.