HIERARCHICAL ORTHOGONALIZATION OF DESCRIPTORS

Authors
KLEIN DJ RANDIC M BABIC D LUCIC B NIKOLIC S TRINAJSTIC N
Citation
Dj. Klein et al., HIERARCHICAL ORTHOGONALIZATION OF DESCRIPTORS, International journal of quantum chemistry, 63(1), 1997, pp. 215-222
Citations number
35
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
63
Issue
1
Year of publication
1997
Pages
215 - 222
Database
ISI
SICI code
0020-7608(1997)63:1<215:HOOD>2.0.ZU;2-8
Abstract
A novel hierarchical orthogonalization procedure is described for a se t of partially ordered molecular descriptors to be used in making stat istical correlations within a given data set. Relations to least-squar es fitting and principal components analysis are noted. An illustrativ e application is made to alkane properties expanded in terms of subgra ph counts. (C) 1997 John Wiley & Sons, Inc.