A RING-IMBEDDING INDEX AND ITS USE IN SUBSTRUCTURE SEARCHING

Authors
LIPKUS AH
Citation
Ah. Lipkus, A RING-IMBEDDING INDEX AND ITS USE IN SUBSTRUCTURE SEARCHING, Journal of chemical information and computer sciences, 37(1), 1997, pp. 92-97
Citations number
8
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
37
Issue
1
Year of publication
1997
Pages
92 - 97
Database
ISI
SICI code
0095-2338(1997)37:1<92:ARIAIU>2.0.ZU;2-E
Abstract
An easily calculated index that characterizes the way in which a subst ructure is imbedded in the rings of a structure is described. The inde x can be assigned to each of the structures in a substructure-search. answer set, and the structures can be classified according to their in dex value. This classification can be used to sample the answer set in such a way that the diversity of ring imbeddings of the substructure query is well represented. It may also be useful in finding novel stru ctures in an answer set. An application of this index to a large subst ructure-search answer set is presented.