QSPR - THE CORRELATION AND QUANTITATIVE PREDICTION OF CHEMICAL AND PHYSICAL-PROPERTIES FROM STRUCTURE

被引：469

作者：

KATRITZKY, AR ^{[1
]}

LOBANOV, VS ^{[1
]}

KARELSON, M ^{[1
]}

机构：

[1] TARTU STATE UNIV, DEPT CHEM, TARTU 2400, ESTONIA

来源：

CHEMICAL SOCIETY REVIEWS | 1995年 / 24卷 / 04期

关键词：

D O I：

10.1039/cs9952400279

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Quantitative Structure-Property Relationships (QSPR) are equations which relate a chemical, physical, or technological property with molecular structure. The way in which QSPR are deduced from an initial database of the property and the relevant structures is described. QSPR can predict property values for unmeasured or unknown compounds and can also shed light on the way in which molecular structure affects the property in question: although well known for biological properties, they are useful in a much wider area.

引用

页码：279 / +

页数：1

共 38 条

[11] RHO-SIGMA-PI ANALYSIS . METHOD FOR CORRELATION OF BIOLOGICAL ACTIVITY + CHEMICAL STRUCTURE
HANSCH, C
FUJITA, T
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1964, 86 (08) : 1616 - &
[12] ALPHA-CHYMOTRYPSIN - A CASE STUDY OF SUBSTITUENT CONSTANTS AND REGRESSION ANALYSIS IN ENZYMIC STRUCTURE-ACTIVITY RELATIONSHIPS
HANSCH, C
COATS, E
[J]. JOURNAL OF PHARMACEUTICAL SCIENCES, 1970, 59 (06) : 731 - &
[13] HANSCH C, 1971, DRUG DESIGN, V1, pCH2
[14] Jolliffe I., 2002, PRINCIPAL COMPONENT
[15] PREDICTION OF GAS-CHROMATOGRAPHIC RETENTION TIMES AND RESPONSE FACTORS USING A GENERAL QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP TREATMENT
KATRITZKY, AR
IGNATCHENKO, ES
BARCOCK, RA
LOBANOV, VS
KARELSON, M
[J]. ANALYTICAL CHEMISTRY, 1994, 66 (11) : 1799 - 1807
[16] AQUEOUS HIGH-TEMPERATURE CHEMISTRY OF CARBOCYCLES AND HETEROCYCLES .23. REACTIONS OF PYRIDINE ANALOGS AND BENZOPYRROLES IN SUPERCRITICAL WATER AT 460-DEGREES-C
KATRITZKY, AR
BARCOCK, RA
SISKIN, M
OLMSTEAD, WN
[J]. ENERGY & FUELS, 1994, 8 (04) : 990 - 1001
[17] AQUEOUS HIGH-TEMPERATURE CHEMISTRY OF CARBOCYCLES AND HETEROCYCLES .1. INTRODUCTION AND REACTION OF 3-PYRIDYLMETHANOL, PYRIDINE-3-CARBOXALDEHYDE, AND PYRIDINE-3-CARBOXYLIC ACID
KATRITZKY, AR
LAPUCHA, AR
MURUGAN, R
LUXEM, FJ
SISKIN, M
BRONS, G
[J]. ENERGY & FUELS, 1990, 4 (05) : 493 - 498
[18] KATRITZKY AR, 1995, IN PRESS CHEMOM INTE
[19] SYSTEMATIC QSAR PROCEDURES WITH QUANTUM CHEMICAL DESCRIPTORS
KIKUCHI, O
[J]. QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1987, 6 (04): : 179 - 184
[20] Kowalski B., 1984, CHEMOMETRICS MATH ST

← 1 2 3 4 →