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

Authors
SKVORTSOVA MI BASKIN II SLOVOKHOTOVA OL PALYULIN VA ZEFIROV NS
Citation
Mi. Skvortsova et al., INVERSE PROBLEM IN QSAR QSPR STUDIES FOR THE CASE OF TOPOLOGICAL INDEXES CHARACTERIZING MOLECULAR SHAPE (KIER INDEXES), Journal of chemical information and computer sciences, 33(4), 1993, pp. 630-634
Citations number
23
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Applications & Cybernetics",Chemistry
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
33
Issue
4
Year of publication
1993
Pages
630 - 634
Database
ISI
SICI code
0095-2338(1993)33:4<630:IPIQQS>2.0.ZU;2-9
Abstract
An inverse problem of construction of chemical structures with given v alue of property is considered. An algorithm for the solution of the i nverse problem for the case of correlating equation ''property-topolog ical ''kappa''-indices'' is proposed, and examples of its application are given.