期刊文献+

氨基酸描述子SVG及其在肽序列QSAR中的应用 被引量:6

A New SVG Descriptor of Amino Acids and Its Application to Peptide QSAR
下载PDF
导出
摘要 从天然氨基酸74个Geometrical指数经主成分分析得出一种新三维氨基酸描述子——SVG(principalcomponent scores vector of geometrical descriptor),应用该描述子通过偏最小二乘对58个血管紧张素转化酶抑制剂与48个苦味活性二肽建立定量构效关系(QSAR)模型。建模复相关系数R2cum与交互检验复相关系数Qc2um分别为0.823,0.770;0.844,0.704。进一步采用外部样本对模型稳定性能进行了深入分析和检验,所得外部样本校验复相关系数(Qe2xt)分别为0.755和0.703。研究结果表明,SVG描述子操作简便、结构表达能力强。 To establish a new amino acid structure descriptor that can be applied to peptide quantitative structure activity relationship (QSAR) studies, a new descriptor, SVG, was derived from principal components analysis of the matrix of 74 geometrical indexes of amino acids. The scale was then applied in two panels of peptide QSAR that was molded by partial least square regression. The correlation coefficient( R^2cum ) and cross-validation correlation coefficient (Q^2cum) of the obtained models were respectively 0. 823 and 0. 770 for 58 angiotensin-converting enzyme inhibitors'; and 0. 844 and 0. 704 for 48 bitter tasting dipeptides. In addition, the estimation capability and generalization ability of the models were analyzed by external validation. The correlation coefficients of predicted values versus experimental ones of external samples ( Q^2ext ) were 0. 755 and 0. 703. Satisfactory results showed that information related to biological activity can be systemically expressed by SVG scales.
出处 《精细化工》 EI CAS CSCD 北大核心 2008年第7期655-659,共5页 Fine Chemicals
基金 陕西科技大学博士科研启动基金(BJ07-03 BJ07-04) 国家863计划基金(2006AA02Z312)~~
关键词 氨基酸 SVG描述子 定量构效关系 amino acid peptide SVG descriptor quantitative structure activity relationship
  • 相关文献

参考文献20

  • 1Sneath P H. Relations between chemical structure and biological activity in peptides[J]. J Theor Bio1,1966,12:157 -195.
  • 2Kidera A, Konishi Y, Oka M ,et al. A statistical analysis of the physical properties of the 20 naturally occuring amino acids [ J ]. J Protein Chem, 1985,4:23 - 55.
  • 3Hellberg S, Sjostrom M, Wold S. The prediction of bradykinin potentiating potency of pentapeptides. An example of a peptide quantitative structure-activity relationship [ J ]. Acta Chem Scand B,1986,40:135 - 140.
  • 4Hellberg S,Sjostrom M,Skagerberg B,et aL Peptide quantitative structure-activity relationships, a multivariate approach [ J ]. J Med Chem, 1987,30 : 1126 - 1135.
  • 5Hellberg S, Eriksson L,Jonsson J ,et al. Minimum analogue peptide sets (MAPS) for quantitative structure-activity relationships [ J ]. Int J Pept Protein Res, 1991,37:414 - 424.
  • 6Wold S, Eriksson L, Hellberg S, et al. Principal property values for six non-natural amino acids and their application to a structure- activity relationship for oxytocin peptide analogues [ J ]. Can J Chem,1987,65 : 1814 - 1820.
  • 7Jonsson J, Eriksson L, Hellberg S,et al. Multivariate parameterization of 55 coded and non-ceded amino acids [ J ]. Quant Strut Act Relat, 1989,8 : 204 - 209.
  • 8Sandberg M, Eriksson L, Jonsson J, et al. New chemical descriptors for the design of biologically active peptides, a multivariate charaterrization of 87 amino acids [ J ]. J Med Chem, 1998,41 : 2481 - 2491.
  • 9Collantes E R, Dunn W J. Amino acid side chain descriptors for quantitative structure activity relationship studies of peptide analogues [ J ]. J Med Chem, 1995,38:2705 - 2713.
  • 10Zaliani A, Gancia E. MS - WHIM scores for amino acids : a new 3D-description for peptide QSAR and QSPR studies[ J]. J Chem Inf Comput Sci, 1999,39:525 - 533.

二级参考文献52

  • 1Hellberg S, Sjostrom M, Skagerberg B, et al. Peptide quantitative structure-activity relationships, a multivariate approach [J]. J Med Chem, 1987,30(7) :1126 - 1135.
  • 2Jonsson J, Eriksson L, Hellberg S, et al. Multivariate parametrization of 55 coded and non-coded amino acids [J]. Quant Struct-Act Relat, 1989,8 (3) :204 - 209.
  • 3Elizabeth RC, William JD. Amino acid side chain descriptors for quantitative structure -activity ralationship of peptide analogues [ J ]. J Med Chem, 1995,38 (4):2705 - 2713.
  • 4Zaliani A, Gancia E. MS-WHIM scores for amino acids:a new 3D-descriptor for peptide QSAR and QSPR studies [J]. J Chem Inf Comput Sci, 1999,39(3) :525-533.
  • 5Cocchi M, Johansson E. Amino acids characterization by GRID and multivariate data analysis [ J ]. Quant Struct Act Relat, 1993,12 (4): 1 - 8.
  • 6Liu SS, Yin CS, Cai SX, et al. A novel MHDV descriptor QSAR studies [J]. J Chin Chem Soc, 2001,48(2) :253-260.
  • 7David TS, Peter CJ. Development and use of charged partial surface area structural descriptors in computerassisted QSPR studies [J]. Anal Chem, 1990,62 (21):2323 - 2329.
  • 8Rohrbaugh R, Jurs PC. Descriptions of molecular shape applied in studies of structure-activity and structureproperty relationships [ J ]. Anal Chim Acta, 1987,199:99 - 109.
  • 9Chen,K.X.;Jiang,H.L.;Ji,R.Y.Computer-aided drug design--principle,methodology and application.Shanghai:Shanghai Science and Technology Press,2000 [陈凯先 ,蒋华良 ,嵇汝运 .计算机辅助药物设计--原理、方法及应用 .上海 :上海
  • 10Neath,P.H.A.J.Theor.Biol.,1966,12:157

共引文献56

同被引文献28

引证文献6

二级引证文献30

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部