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

来源：

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS | 1990年 / 8卷 / 02期

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

页码：173 / 181

页数：9

共 16 条

[1]

Martens, Martens, Partial least squares regression, Statistical Procedures in Food Research, pp. 293-361, (1986)

[2]

Lindberg, Persson, Wold, Partial least-squares method for spectrofluorimetric analysis of mixtures of humic acid and lignin-sulfonate, Analytical Chemistry, 55, pp. 643-648, (1983)

[3]

Martens, Karstang, Naes, Improved selectivity in spectroscopy by multivariate calibration, Journal of Chemometrics, 1, pp. 201-219, (1987)

[4]

Borg, Procrustean analysis of matrices with different row order, Psychometrika, 43, 2, pp. 556-558, (1978)

[5]

Cramer, Patterson, Bunce, Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins, Journal of the American Chemical Society, 110, pp. 5959-5967, (1988)

[6]

Devillers, Chambon, Zakarya, Chastrette, Chambon, A predictive structure—toxicity model with Daphnia magna, Chemosphere, 16, 6, pp. 1149-1163, (1987)

[7]

DiMaio, Bayly, Villeneuve, Michel, Topological similarities between a cyclic enkephalin analogue and a potent opiate alkaloid: a computer modelling approach, Journal of Medical Chemistry, 29, pp. 1658-1663, (1986)

[8]

Mayer, Naylor, Motoc, Marshall, A unique geometry of the active site of angiotensin-converting enzyme consistent with structure—activity studies, Journal of Computer-Aided Molecular Design, 1, pp. 3-16, (1987)

[9]

Vinter, Davis, Saunders, Strategic approaches to drug design, 1. An integrated software framework for molecular modelling, Journal of Computer-Aided Molecular Design, 1, pp. 31-51, (1987)

[10]

Gasteiger, Marsili, Iterative partial equalization of orbital electronegativity — a rapid access to atomic charges, Tetrahedron, 36, pp. 3219-3228, (1980)

← 1 2 →