New set of principal properties for heteroaromatics obtained by GRID

被引：33

作者：

Clementi, S ^{[1
]}

Cruciani, G ^{[1
]}

Fifi, P ^{[1
]}

Riganelli, D ^{[1
]}

Valigi, R ^{[1
]}

Musumarra, G ^{[1
]}

机构：

[1] UNIV CATANIA,DIPARTIMENTO SCI CHIM,I-95125 CATANIA,ITALY

来源：

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS | 1996年 / 15卷 / 02期

关键词：

PCA; PLS; GRID; PPs; heteroaromatics; statistical design;

D O I：

10.1002/qsar.19960150205

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

A set of 40 heteroaromatic systems was multivariately characterized by 13 descriptors derived by GRID. From this data matrix a second generation of Principal Properties for heteroaromatics was derived. Such Principal Properties are suitable for designing series of molecules of biological interest containing heteroaromatic moieties.

引用

页码：108 / 120

页数：13

共 25 条

[1] GENERATING OPTIMAL LINEAR PLS ESTIMATIONS (GOLPE) - AN ADVANCED CHEMOMETRIC TOOL FOR HANDLING 3D-QSAR PROBLEMS [J].

BARONI, M ;

COSTANTINO, G ;

CRUCIANI, G ;

RIGANELLI, D ;

VALIGI, R ;

CLEMENTI, S .

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1993, 12 (01) :9-20

[2] D-OPTIMAL DESIGNS IN QSAR [J].

BARONI, M ;

CLEMENTI, S ;

CRUCIANI, G ;

KETTANEHWOLD, N ;

WOLD, S .

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1993, 12 (03) :225-231

[3] SPECIFIC BRADYCARDIC AGENTS .2. HETEROAROMATIC MODIFICATIONS IN THE SIDE-CHAIN OF SPECIFIC BRADYCARDIC BENZAZEPINONES - CHEMISTRY, PHARMACOLOGY, AND STRUCTURE-ACTIVITY-RELATIONSHIPS [J].

BOMHARD, A ;

REIFFEN, M ;

HEIDER, J ;

PSIORZ, M ;

LILLIE, C .

JOURNAL OF MEDICINAL CHEMISTRY, 1991, 34 (03) :942-947

[4] CLASSICAL AND MAGNETIC AROMATICITIES AS NEW DESCRIPTORS FOR HETEROAROMATICS IN QSAR .3. PRINCIPAL PROPERTIES FOR HETEROAROMATICS [J].

CARUSO, L ;

MUSUMARRA, G ;

KATRITZKY, AR .

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1993, 12 (02) :146-151

[5]

CLEMENTI S, UNPUB

[6]

Clementi S., 1993, PHARM PHARM LETT, V3, P5

[7] AMINO-ACIDS CHARACTERIZATION BY GRID AND MULTIVARIATE DATA-ANALYSIS [J].

COCCHI, M ;

JOHANSSON, E .

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1993, 12 (01) :1-8

[8] COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) .1. EFFECT OF SHAPE ON BINDING OF STEROIDS TO CARRIER PROTEINS [J].

CRAMER, RD ;

PATTERSON, DE ;

BUNCE, JD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (18) :5959-5967

[9]

CRUCIANI G, UNPUB

[10]

CRUCIANI G, TRENDS QSAR MOL MODE

← 1 2 3 →