MOLECULAR REFERENCE (MOLREF) - A NEW TOOL IN QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS (QSAR)

被引:5
作者
ALSBERG, B
机构
[1] University of Oslo, Department of Chemistry
关键词
D O I
10.1016/0169-7439(90)80133-Q
中图分类号
TP [自动化技术、计算机技术];
学科分类号
0812 ;
摘要
Alsberg, B., 1990. Molecular reference (MOLREF): A new tool in quantitative structure-activity relationships (QSAR). Chemometrics and Intelligent Laboratory Systems, 8: 173-181. A method (MOLREF) is described that compares the structures of any number of test molecules with a reference molecule in a quantitative structure-activity relationship (QSAR) study. The molecules are represented as vectors where each vector component is associated with an atom in the reference molecule. The components in the vectors are the coordinates to the nearest neighbor from atom i in the reference molecule to atom k in a test molecule (in a comparable space); each of these vectors are then represented as rows in the X-matrix. Another matrix (the Y-matrix) contains global attributes associated with every molecule (e.g. receptor affinity or toxicity). The relation between the X-and Y-matrix is analyzed with the partial least squares regression (PLS) algorithm. A data set containing substituted phenols and their toxicity to Daphnia magna is used to demonstrate the use of MOLREF. © 1990.
引用
收藏
页码:173 / 181
页数:9
相关论文
共 16 条
[11]  
Marsili, Gasteiger, π charge distribution from molecular topology and π orbital electronegativity, Croatica Chemica Acta, 53, pp. 601-614, (1980)
[12]  
Gasteiger, Marsili, Prediction of proton magnetic resonance shifts The dependence on hydrogen charges obtained by iterative partial equalization of orbital electronegativity, Organic Magnetic Resonance, 15, pp. 353-360, (1981)
[13]  
Cramer, Bunce, Patterson, Cross validation, bootstrapping, and partial least squares compared with multiple regression in conventional QSAR studies, Quantitative Structure—Activity Relationships, 7, pp. 18-25, (1988)
[14]  
Wold, Cross validatory estimation of the number of components in factor and principal component models, Technometrics, 20, pp. 397-406, (1978)
[15]  
Stewart, MOPAC manual (fourth edition) — a general molecular orbital package, (1987)
[16]  
Alsberg, Esbensen, Molecular structure description by segmentation of atomic score spaces (SASS), Quantitative Structure—Activity Relationships, 8, pp. 218-221, (1989)