A CHEMICALLY INTUITIVE MOLECULAR INDEX BASED ON THE EIGENVALUES OF A MODIFIED ADJACENCY MATRIX

Authors
BURDEN FR
Citation
Fr. Burden, A CHEMICALLY INTUITIVE MOLECULAR INDEX BASED ON THE EIGENVALUES OF A MODIFIED ADJACENCY MATRIX, Quantitative structure-activity relationships, 16(4), 1997, pp. 309-314
Citations number
14
Categorie Soggetti
Pharmacology & Pharmacy","Chemistry Medicinal
Journal title
Quantitative structure-activity relationships → ACNP
ISSN journal
09318771
Volume
16
Issue
4
Year of publication
1997
Pages
309 - 314
Database
ISI
SICI code
0931-8771(1997)16:4<309:ACIMIB>2.0.ZU;2-B
Abstract
A new molecular index is proposed that is derived from the eigenvalues of a modified adjacency matrix. The construction of the matrix is che mically intuitive in that its elements relate to atomic and bonding pr operties. The index was tested by comparing its performance in predict ing the experimental LogP of 230 compounds. The predictive power of th e index is shown to be both superior than and complementary to traditi onal connectivity indices, chi, for LogP.