Publication
Title
Systematic study of the quality of various quantum similarity descriptors : use of the autocorrelation function and principal component analysis
Author
Abstract
The quality of various quantum similarity descriptors is studied systematically for a series of peptide isosteres important in pharmacology. To cope with the drawbacks of the Carb6 and Hodgkin-Richards type indices, those being the time-consuming three-dimensional integration and the importance of the relative orientation, position, and conformation of the molecules. the use of the autocorrelation function is investigated. In combination with the application of principal component analysis, this approach is proven to be a more practical and faster tool for generating similarity sequences.
Language
English
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Publication
Washington, D.C. : 2001
ISSN
1089-5639 [print]
1520-5215 [online]
Volume/pages
105:38(2001), p. 8805-8814
ISI
000171214100028
Full text (Publishers DOI)
UAntwerpen
Faculty/Department
Publication type
Subject
External links
Web of Science
Record
Identification
Creation 11.12.2013
Last edited 21.04.2017