Title
Systematic study of the quality of various quantum similarity descriptors : use of the autocorrelation function and principal component analysis Systematic study of the quality of various quantum similarity descriptors : use of the autocorrelation function and principal component analysis
Author
Faculty/Department
Faculty of Pharmaceutical, Biomedical and Veterinary Sciences. Pharmacy
Publication type
article
Publication
Washington, D.C. ,
Subject
Physics
Chemistry
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Volume/pages
105(2001) :38 , p. 8805-8814
ISSN
1089-5639
1520-5215
ISI
000171214100028
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
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.
E-info
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000171214100028&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000171214100028&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000171214100028&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848