A comparative study of principal component and linear multiple regression analysis in SAR and QSAR applied to 1,4-dihydropyridine calcium channel antagonists (nifedipine analogues)

被引：16

作者：

Costa, MCA

Gaudio, AC

Takahata, Y

机构：

[1] UNIV ESTADUAL CAMPINAS, INST QUIM, BR-13081970 CAMPINAS, SP, BRAZIL

[2] UNIV FED ESPIRITO SANTO, CTR CIENCIAS EXATAS, DEPT FIS, ESPIRITO SANTO, BRAZIL

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 394卷 / 2-3期

基金：

巴西圣保罗研究基金会;

关键词：

principal component analysis; 1,4-dihydropyridine derivatives; calcium channel antagonists; QSAR study;

D O I：

10.1016/S0166-1280(96)04845-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The method of principal component analysis was shown to be capable of classifying 1,4-dihydropyridine derivatives into high active and low active groups for various different sets of compounds. Mainly quantum chemical parameters were used with this method. The kind of parameters employed by the method were found to be different to those employed by linear multiple regression analysis for identical sets of compounds. (C) 1997 Elsevier Science B.V.

引用

收藏

页码：291 / 300

页数：10

相关论文

共 16 条

[1] DIETHYL 3,6-DIHYDRO-2,4-DIMETHYL-2,6-METHANO-1,3-BENZOTHIAZOCINE-5,11-DICARBOXYLATES AS CALCIUM ENTRY ANTAGONISTS - NEW CONFORMATIONALLY RESTRAINED ANALOGS OF HANTZSCH 1,4-DIHYDROPYRIDINES RELATED TO NITRENDIPINE AS PROBES FOR RECEPTOR-SITE CONFORMATIONE [J].

BALDWIN, JJ ;

CLAREMON, DA ;

LUMMA, PK ;

MCCLURE, DE ;

ROSENTHAL, SA ;

WINQUIST, RJ ;

FAISON, EP ;

KACZOROWSKI, GJ ;

TRUMBLE, MJ ;

SMITH, GM .

JOURNAL OF MEDICINAL CHEMISTRY, 1987, 30 (04) :690-695

[2] COMPARISON BETWEEN X-RAY CRYSTALLOGRAPHIC DATA AND PHYSICOCHEMICAL PARAMETERS WITH RESPECT TO THEIR INFORMATION ABOUT THE CALCIUM-CHANNEL ANTAGONIST ACTIVITY OF 4-PHENYL-1,4-DIHYDROPYRIDINES [J].

BERNTSSON, P ;

WOLD, S .

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1986, 5 (02) :45-50

[3] 1,4-DIHYDROPYRIDINE ANTAGONIST ACTIVITIES AT THE CALCIUM-CHANNEL - A QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP APPROACH [J].

COBURN, RA ;

WIERZBA, M ;

SUTO, MJ ;

SOLO, AJ ;

TRIGGLE, AM ;

TRIGGLE, DJ .

JOURNAL OF MEDICINAL CHEMISTRY, 1988, 31 (11) :2103-2107

[4] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL [J].

DEWAR, MJS ;

ZOEBISCH, EG ;

HEALY, EF ;

STEWART, JJP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) :3902-3909

[5] CRYSTAL-STRUCTURES AND PHARMACOLOGIC ACTIVITIES OF 1,4-DIHYDROPYRIDINE CALCIUM-CHANNEL ANTAGONISTS OF THE ISOBUTYL METHYL 2,6-DIMETHYL-4-(SUBSTITUTED PHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE (NISOLDIPINE) SERIES [J].

FOSSHEIM, R ;

JOSLYN, A ;

SOLO, AJ ;

LUCHOWSKI, E ;

RUTLEDGE, A ;

TRIGGLE, DJ .

JOURNAL OF MEDICINAL CHEMISTRY, 1988, 31 (02) :300-305

[6] APPLICATION OF KARHUNEN-LOEVE EXPANSION TO FEATURE SELECTION AND ORDERING [J].

FUKUNAGA, K ;

KOONTZ, WLG .

IEEE TRANSACTIONS ON COMPUTERS, 1970, C 19 (04) :311-&

[7] QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS FOR 1,4-DIHYDROPYRIDINE CALCIUM-CHANNEL ANTAGONISTS (NIFEDIPINE ANALOGS) - A QUANTUM CHEMICAL/CLASSICAL APPROACH [J].

GAUDIO, AC ;

KOROLKOVAS, A ;

TAKAHATA, Y .

JOURNAL OF PHARMACEUTICAL SCIENCES, 1994, 83 (08) :1110-1115

[8] QUALITATIVE AND QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS FOR CALCIUM-CHANNEL MODULATING 1,4-DIHYDROPYRIDINE DERIVATIVES - A HYPOTHETICAL MOLECULAR RECEPTOR MODEL [J].

HOLTJE, HD ;

MARRER, S .

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1988, 7 (03) :174-178

[9] MOLECULAR MODELING STUDIES ON 1,4-DIHYDROPYRIDINES ACTING AT THE CA-CHANNEL [J].

HOLTJE, HD .

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1992, 11 (02) :224-227

[10]

Janis R.A., 1987, Adv. Drug. Res, V16, P309