A descriptor of amino acids SVWG and its applications in peptide QSAR

被引：18

作者：

Tong, Jianbo ^{[1
,2
]}

Chen, Yang ^{[1
,2
]}

Liu, Shuling ^{[1
,2
]}

Che, Ting ^{[1
,2
]}

Xu, Xiameng ^{[1
,2
]}

机构：

[1] Shaanxi Univ Sci & Technol, Coll Chem & Chem Engn, Xian 710021, Peoples R China

[2] Shaanxi Univ Sci & Technol, Key Lab Auxiliary Chem & Technol Chem Ind, Minist Educ, Xian 710021, Peoples R China

来源：

JOURNAL OF CHEMOMETRICS | 2012年 / 26卷 / 10期

关键词：

amino acids; peptide; SVWG; quantitative structure activity relationship; partial least squares; TOPOLOGICAL MOLECULAR SIMILARITY; INTERACTION INTERFACE; BIOLOGICAL-ACTIVITY; SH3; DOMAIN; PREDICTION; BINDING; DESIGN; VECTOR;

D O I：

10.1002/cem.2465

中图分类号：

TP [自动化技术、计算机技术];

学科分类号：

0812 ;

摘要：

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 (C) 2012 John Wiley & Sons, Ltd. Supporting information may be found in the online version of this paper

引用

页码：549 / 555

页数：7

共 45 条

[1] Peptides quantitative structure-function relationships: An automated mutation strategy to design peptides and pseudopeptides from substitution matrices [J].