Document Detail

Introducing new dimensions in MIA-QSAR: A case for chemokine receptor inhibitors.
MedLine Citation:
PMID:  23357311     Owner:  NLM     Status:  Publisher    
Multivariate image analysis applied to quantitative structure-activity relationships (MIA-QSAR) is a very simple correlative method that uses pixels (binaries) of chemical structures built from 2D viewer programs as descriptors; structural changes correspond to different pixel coordinates, which explain the variance in the bioactivities block. The MIA-QSAR method has shown to be predictive and capable of encoding some chemical information, but introduction of more descriptive information, such as atom size and colors to differentiate atom types, would improve predictability and interpretability. The bioactivities of a series of chemokine receptor (CCR2) inhibitors have been modeled using both conventional and atom color/size-dependent MIA-QSAR (namely aug-MIA-QSAR); the latter showed to be better. Moreover, the results were comparable to those obtained by 3D methodologies, indicating that 2D shape and substituent size are more significant descriptors than the conformational profiles required by field fit techniques.
Cleiton A Nunes; Matheus P Freitas
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-11
Journal Detail:
Title:  European journal of medicinal chemistry     Volume:  62C     ISSN:  1768-3254     ISO Abbreviation:  Eur J Med Chem     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-29     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0420510     Medline TA:  Eur J Med Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  297-300     Citation Subset:  -    
Copyright Information:
Copyright © 2013 Elsevier Masson SAS. All rights reserved.
Department of Food Science, Federal University of Lavras, P.O. Box 3037, 37200-000 Lavras, MG, Brazil.
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