核酸与分子建模及结构表达启动子强度预测  

Molecular Electronegativity Distance-edge Vector for Structural Expression and Activity Prediction of Deoxyribonucleic Acid Promoter Sequences Quantitative Sequence-Activity Models (QSAMs)

作　　者：李波[1] 仇亮加[1] 李劲为[1] 叶楠[1] 李志良[1] 

机构地区：[1]重庆大学化学化工学院,重庆400044

出　　处：《重庆大学学报（自然科学版）》2003年第7期63-65,共3页Journal of Chongqing University

基　　金：重庆市应用基础项目 (0 1-3 -6);国家春晖计划教育部启动基金 (99-3 8/ 0 4);霍英东基金 (98);国家新药基金(96-10 1-0 1-0 8)资助

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 。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.

关 键 词：定量构效相关模型 定量序效模型 QSAM 分子电边矢量 脱氧核糖核酸 启动子序列 DNA链结构 生物大分子 

分 类 号：Q523[生物学—生物化学] Q617