Document Detail


A new set of amino acid descriptors and its application in peptide QSARs.
MedLine Citation:
PMID:  15895431     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
In this work, a new set of amino acid descriptors, i.e., VHSE (principal components score Vectors of Hydrophobic, Steric, and Electronic properties), is derived from principal components analysis (PCA) on independent families of 18 hydrophobic properties, 17 steric properties, and 15 electronic properties, respectively, which are included in total 50 physicochemical variables of 20 coded amino acids. Using the stepwise multiple regression (SMR) method combined with partial least squares (PLS), the VHSE scales are then applied to QSAR studies of bitter-tasting dipeptides (BTD), angiotensin-converting enzyme (ACE) inhibitors, and bradykinin-potentiating pentapeptides (BPP). To validate the predictive power of resulting models, external validation are also performed. A comparison of the results to those obtained with z scores and other two-dimensional (2D) or three-dimensional(3D) descriptors shows that the VHSE scales are comparable for parameterizing the structural variability of the peptide series.
Authors:
Hu Mei; Zhi H Liao; Yuan Zhou; Shengshi Z Li
Publication Detail:
Type:  Comparative Study; Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Biopolymers     Volume:  80     ISSN:  0006-3525     ISO Abbreviation:  Biopolymers     Publication Date:  2005  
Date Detail:
Created Date:  2005-11-10     Completed Date:  2006-02-08     Revised Date:  2008-11-21    
Medline Journal Info:
Nlm Unique ID:  0372525     Medline TA:  Biopolymers     Country:  United States    
Other Details:
Languages:  eng     Pagination:  775-86     Citation Subset:  IM    
Copyright Information:
Copyright 2005 Wiley Periodicals, Inc.
Affiliation:
College of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400044 People's Republic of China.
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MeSH Terms
Descriptor/Qualifier:
Amino Acid Sequence
Amino Acids / chemistry*
Angiotensin-Converting Enzyme Inhibitors / pharmacology
Bradykinin / analogs & derivatives,  pharmacology
Chemistry, Physical
Least-Squares Analysis
Molecular Structure
Peptides / chemistry*,  pharmacology
Physicochemical Phenomena
Predictive Value of Tests
Principal Component Analysis
Protein Structure, Secondary
Quantitative Structure-Activity Relationship*
Regression Analysis
Reproducibility of Results
Structure-Activity Relationship
Vasodilator Agents / pharmacology
Chemical
Reg. No./Substance:
0/Amino Acids; 0/Angiotensin-Converting Enzyme Inhibitors; 0/Peptides; 0/Vasodilator Agents; 58-82-2/Bradykinin

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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