MOLECULAR TOPOLOGY .15. 3D DISTANCE MATRICES AND RELATED TOPOLOGICAL INDEXES

Authors
DIUDEA MV HORVATH D GRAOVAC A
Citation
Mv. Diudea et al., MOLECULAR TOPOLOGY .15. 3D DISTANCE MATRICES AND RELATED TOPOLOGICAL INDEXES, Journal of chemical information and computer sciences, 35(1), 1995, pp. 129-135
Citations number
22
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
35
Issue
1
Year of publication
1995
Pages
129 - 135
Database
ISI
SICI code
0095-2338(1995)35:1<129:MT.3DM>2.0.ZU;2-W
Abstract
3D-Metric distances supplied by the MMX calculations are used to build 3D and LM3D matrices(1,2) in a full analogy with the construction of the distance matrices D from the topological distances. The 3D matrice s are used as a basis for the construction of two types of topological indices, c (centricity) and x (centrocomplexity), and the interconver sion of the new indices is studied. Similar c and x indices are derive d on the ground of LM3D matrices. It is shown that these indices are u seful in the QSPR/QSAR studies.