【摘要】 从核酸分子的一级结构出发 ,基于分子中原子间距离及各原子电负性 ,构建了能描述核酸分子结构的系列参数 :分子电性边数矢量简称分子电边矢量。据此对 38个脱氧核糖核酸 (DNA)启动子序列的强度进行定量结构活性相关 (QSAR)及定量序列活性模型 (QSAM)研究 ,取得良好结果。与其它方法相比 ,分子电边矢量具结构分辨率高、活性相关性好、计算简便等特点 ,可望应用于生物大分子的结构表征及活性预测更多还原

【Abstract】 Based on the distance between atoms and firstly electronegativity of each atom, a new set of descriptors called molecular electronegativity edge-distance vector (VMED) applied to describe molecular structure of E.coli transcriptional DNA-promoter sequences, is firstly proposed , because it is easy to calculate, only from primary structure of DNAs. Here a new type of quantitative structure-activity relationships (QSARs) called quantitative sequence-property models (QSAM) is developed with good forecasting ability by multiple linear regression (MLR) method. The results show that VMED has both excellent structural selectivity and good activity estimation. Besides, this novel vector will be useful to structure characterization and activity prediction of biological molecules. The resulting structural descriptors can be used to investigate requirments for new nucleic acids(NAS) in order to obtain sequences with altered activities.更多还原