Topological indices: Their nature and mutual relatedness

Authors
Basak, SC Balaban, AT Grunwald, GD Gute, BD
Citation
Sc. Basak et al., Topological indices: Their nature and mutual relatedness, J CHEM INF, 40(4), 2000, pp. 891-898
Citations number
63
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN journal
00952338 → ACNP
Volume
40
Issue
4
Year of publication
2000
Pages
891 - 898
Database
ISI
SICI code
0095-2338(200007/08)40:4<891:TITNAM>2.0.ZU;2-M
Abstract
We calculated 202 molecular descriptors (topological indices, TIs) for two chemical databases (a set of 139 hydrocarbons and another set of 1037 diver se chemicals). Variable cluster analysis of these TIs grouped these structu res into 14 clusters for the first set and 18 clusters for the second set. Correspondences between the same TIs in the two sets reveal how and why the various classes of TIs are mutually related and provide insight into what aspects of chemical structure they are expressing.