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A descriptor of amino acids SVWG and its applications in peptide QSAR
Author(s) -
Tong Jianbo,
Chen Yang,
Liu Shuling,
Che Ting,
Xu Xiameng
Publication year - 2012
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.2465
Subject(s) - quantitative structure–activity relationship , principal component analysis , correlation coefficient , topological index , dipeptide , peptide , partial least squares regression , chemistry , molecular descriptor , mathematics , biological system , stereochemistry , computational biology , computational chemistry , biology , biochemistry , statistics
A descriptor, SVWG (principal component scores vector of WHIM (weighted holistic invariant molecular index) descriptors and GETWAY (GEometry, Topology, and Atom‐Weights AssemblY) descriptors), was derived from a principal component analysis of a matrix of two structural variables of coded amino acid. SVWG scales were then applied in three panels of peptide quantitative structure activity relationship (QSAR) that were molded by partial least squares regression. The obtained models with the correlation coefficient ( R cum 2 ) and cross‐validation correlation coefficient ( Q LOO 2 ) were 0.893 and 0.830 for angiotensin‐converting enzyme inhibitors, 0.990 and 0.968 for antimicrobial peptides, and 0.955 and 0.908 for oxytocin, respectively. Satisfactory results showed that information related to biological activity can be systemically expressed by SVWG scales, which may be a useful structural expression methodology for study on peptide QSAR. Copyright © 2012 John Wiley & Sons, Ltd.