【摘要】 采用分子全息定量构效关系(Holographic QSAR)对47个取代芳烃的发光菌生物毒性与化学分子结构之间的关系进行了研究和分析.分子全息表征方法所构建的结构活性模型比传统的理化表征和其他基于碎片的低连接性表征方法优越,由模型所得到的交互检验预测结果拟合相关系数为Q2=0.904.模型的质量随碎片大小而改变,碎片范围变化较大.因为分子全息方法表征的是有机污染物与配体之间相互作用的内在信息,所以这种相对简单的分子碎片表征方法能够反映出分子结构的细微性质.更多还原

【Abstract】 A set of toxicity data of 47 hetero-substituted benzenes to photobacterium phosphoreum are analyzed by holographic quantitative structure-activity relationship(HQSAR) approach.The cross-validated result is Q2=0.904.Molecular hologram representations encode implicit information relevant to receptor-ligand interactions.The complex inter-relationships between elements of simple molecular fragment representations may be capable of encoding subtle molecular structural properties.This representation has better structure-activity models than traditional physicochemical representations and other fragment-based representations of lower order.更多还原