INVERSE PROBLEM IN QSAR QSPR STUDIES FOR THE CASE OF TOPOLOGICAL INDEXES CHARACTERIZING MOLECULAR SHAPE (KIER INDEXES)

被引：91

作者：

SKVORTSOVA, MI ^{[1
]}

BASKIN, II ^{[1
]}

SLOVOKHOTOVA, OL ^{[1
]}

PALYULIN, VA ^{[1
]}

ZEFIROV, NS ^{[1
]}

机构：

[1] MOSCOW MV LOMONOSOV STATE UNIV,DEPT CHEM,MOSCOW 119899,RUSSIA

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1993年 / 33卷 / 04期

关键词：

D O I：

10.1021/ci00014a017

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An inverse problem of construction of chemical structures with given value of property is considered. An algorithm for the solution of the inverse problem for the case of correlating equation ''property-topological ''kappa''-indices'' is proposed, and examples of its application are given.

引用

页码：630 / 634

页数：5

共 23 条

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