NONLINEAR MAPPING FOR STRUCTURE-ACTIVITY AND STRUCTURE-PROPERTY MODELING

被引：32

作者：

DOMINE, D

DEVILLERS, J

CHASTRETTE, M

KARCHER, W

机构：

[1] CTIS, 21 RUE BANNIERE, F-69003 LYON, FRANCE

[2] UNIV LYON 1, CHIM ORGAN PHYS LAB, CNRS, URA 463, F-69622 VILLEURBANNE, FRANCE

[3] COMMISS EUROPEAN COMMUNITIES, JOINT RES CTR, ISPRA ESTAB, I-21020 ISPRA, ITALY

来源：

JOURNAL OF CHEMOMETRICS | 1993年 / 7卷 / 04期

关键词：

NONLINEAR MAPPING; GRAPHICAL METHODS; SAR; SPR; QUALITY OF REPRESENTATION;

D O I：

10.1002/cem.1180070402

中图分类号：

TP [自动化技术、计算机技术];

学科分类号：

0812 ;

摘要：

From a review of the theoretical aspects of non-linear mapping and the different algorithms available in the literature, the methodological and practical problems linked to the use of this multivariate method in structure-activity and structure-property relationship studies are underlined. Useful tools for the graphical display of the outputs and the interpretation of the obtained clusters are presented. Statistical parameters estimating the quality of the graphical representation of each individual are also introduced. An example of application on a data matrix of 37 acaricides described by four physicochemical descriptors (pi, F, R, MR) is presented.

引用

页码：227 / 242

页数：16

共 81 条

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