Three-dimensional holographic vector of atomic interaction field for quantitative structure-retention relationship of purine bases  

作　　者：TONG Jianbo ZHOU Peng ZHANG Shengwan ZHOU Yuan MEI Hu ZENG Hui LI Meiping LI Zhiliang 

机构地区：[1]College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, China [2]College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China [3]Key Laboratory of Biomedical Engineering of Ministry of Education and Chongqing Municipality, Chongqing 400044, China

出　　处：《Chinese Science Bulletin》2006年第13期1557-1562,共6页

基　　金：supported by the Industry Innovation Foundation of Shanxi Province(Grant No.2006031204);the Chongqing Applied Fundamental Science Foundation(Grant No.01-3-6).

摘　　要：A newly developed descriptor, three- dimensional holographic vector of atomic interaction field (3D-HoVAIF), was used to describe the chemical structures of purine bases. After variable screening by stepwise multiple regression (SMR) technique, a partial least square (PLS) regression model was built with 3D-HoVAIF. The model was satisfactory com- paring to reference since correlation coefficients of molecular modeling ( Rc 2um), cross- validation ( Qc 2um) and standard deviation of estimation (SD) were 0.966, 0.860 and 0.112, respectively, showing that the model had favorable estimation and prediction capa- bilities. It was illustrated that information related to retention data of purine bases could preferably be expressed by 3D-HoVAIF with definite physico- chemical meanings and easy structural interpretation for purine bases. It was illustrated that 3D-HoVAIF was to preferably express retention data of purine bases and had definite physicochemical significance. So 3D-HoVAIF was a useful structural expression technique for quantitative structure activity (or prop- erty or retention) relationships (QSAR/QSPR/QSRR) study, such as structural characterization and chro- matographic retention prediction.A newly developed descriptor, three dimensional holographic vector of atomic interaction field （3D-HoVAIF）, was used to describe the chemical structures of purine bases. After variable screening by stepwise multiple regression （SMR） technique, a partial least square （PLS） regression model was built with 3D-HoVAIE The model was satisfactory comparing to reference since correlation coefficients of molecular modeling （ 2 Rcum^2 ）, cross-validation （ Qcum^2 ） and standard deviation of estimation （SD） were 0.966, 0.860 and 0.112, respectively, showing that the model had favorable estimation and prediction capabilities. It was illustrated that information related to retention data of purine bases could preferably be expressed by 3D-HoVAIF with definite physicochemical meanings and easy structural interpretation for purine bases. It was illustrated that 3D-HoVAIF was to preferably express retention data of purine bases and had definite physicochemical significance. So 3D-HoVAIF was a useful structural expression technique for quantitative structure activity （or prop- erty or retention） relationships （QSAR/QSPR/QSRR） study, such as structural characterization and chromatographic retention prediction.

关 键 词：3D-HoVAIF 嘌呤 SMR PLS QSAR/QSPR/QSRR 

分 类 号：O62[理学—有机化学]