A New Descriptor of Amino Acids‐SVGER and its Applications in Peptide QSAR

Tong Jianbo; Li Lingxiao; Bai Min; Li Kangnan

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A New Descriptor of Amino Acids‐SVGER and its Applications in Peptide QSAR

机译：氨基酸-SVGER的新描述符及其在肽QSAR中的应用

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Abstract In the study of peptide quantitative structure activity relationship (QSAR), a new descriptor of amino acids (SVGER) was calculated. It was applied in two peptides which are angiotensin converting enzyme inhibitors and bitter tasting threshold of di‐peptide. QSAR models were built by stepwise multiple regression‐multiple linear regression (SMR‐MLR) and stepwise multiple regression‐partial least square regression (SMR‐PLS). In the SMR‐MLR models for angiotensin converting enzyme inhibitors, the squared cross‐validation correlation coefficient ( Q LOO 2 ) was 0.907, squared correlation coefficient between predicted and observed activities ( R cum 2 ) was 0.977 and external multiple correlation coefficient ( Q ext 2 ) was 0.867. The corresponding data for the bitter tasting threshold of di‐peptide were 0.802, 0.966, 0.719. While in the SMR‐PLS model, Q LOO 2 , R cum 2 and Q ext 2 were 0.804, 0.915, 0.858 for angiotensin converting enzyme inhibitors and 0.782, 0.881, 0.747 for bitter tasting threshold of di‐peptide. Our results showed that descriptor SVGER can afford good account of relationships between activity and structure of peptide drugs.

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来源
《Molecular informatics》 |2017年第6期|共6页
作者
Tong Jianbo; Li Lingxiao; Bai Min; Li Kangnan;
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作者单位

Shaanxi University of Science &

TechnologyXi'an PR China;

Shaanxi University of Science &

TechnologyXi'an PR China;

Shaanxi University of Science &

TechnologyXi'an PR China;

Shaanxi University of Science &

TechnologyXi'an PR China;

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原文格式 PDF
正文语种 eng
中图分类普通生物学;
关键词
Descriptor; Multiple linear regression; Partial least square regression; Peptide drugs; QSAR;

机译：描述符;多元线性回归;部分最小二乘回归;肽药物;QSAR;

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专利

1. 13C NMR Quantitative Study-Part 1: Relationships between the Conformation of Amino Acids, Peptide, Carboxylic Acids and Integration Intensity of 13C NMR [J] . 高等学校化学研究（英文版） . 2001,第003期
2. 13C NMR Quantitative Study-Part 1: Relationships between the Conformation of Amino Acids, Peptide, Carboxylic Acids and Integration Intensity of 13C NMR [J] . TIAN, JinPing 高等学校化学研究：英文版 . 2001,第0z1期
3. A New Descriptor of Amino Acids‐SVGER and its Applications in Peptide QSAR [J] . Tong Jianbo, Li Lingxiao, Bai Min, Molecular informatics . 2017,第5期

机译：氨基酸-SVGER的新描述符及其在肽QSAR中的应用
4. A New Descriptor for Amino Acids and Its Applications in Peptide QSAR [J] . JIANBO TONG, JIA CHANG, XIAMENG XU Revista de Chimie . 2014,第5期

机译：氨基酸的新描述符及其在肽QSAR中的应用
5. New descriptors of amino acids and their application to peptide QSAR study. [J] . Lin ZH, Long HX, Bo Z, Peptides: An International Journal . 2008,第10期

机译：氨基酸的新描述符及其在肽QSAR研究中的应用。
6. QSAR modeling of human TAP-binding peptide based on amino acid properties [C] . Wang Yuanqiang, Cai Jiali, Lin Zhihua, International Symposium on Information Technologies in Medicine and Education;ITME 2012 . 2012

机译：基于氨基酸特性的人TAP结合肽的QSAR建模
7. Part I. Application of 2-hydroxymethylacrylic acid, a product of Baylis-Hillman reaction, for the synthesis of novel N-backbone-to-side-chain cyclic peptide analogs: Strategies and side reactions. Part II. Synthesis and biological activities of chimeric bioactive peptides featuring amino acids coupled to 4-anilino-n-phenethyl-piperidine. [D] . Petrov, Ravil Rashitovich. 2007

机译：第一部分。Baylis-Hillman反应产物2-羟甲基丙烯酸在合成新型N骨架至侧链环状肽类似物中的应用：策略和副反应。第二部分具有与4-苯胺基-n-苯乙基-哌啶偶联的氨基酸的嵌合生物活性肽的合成和生物活性。
8. 2D-Qsar for 450 types of amino acid induction peptides with a novel substructure pair descriptor having wider scope [O] . Tsutomu Osoda, Satoru Miyano 2011

机译：具有更广泛范围的新型亚结构对描述子的450种氨基酸诱导肽的2D-Qsar
9. A quantitative structure–activity relationship (QSAR) study of peptide drugs based on a new descriptor of amino acids [O] . Tong Jian-Bo, Chang Jia, Liu Shu-Ling, 2015

机译：基于新的氨基酸描述的肽药物的定量构效关系（QsaR）研究
10. Antimicrobial Peptides Containing Unnatural Amino Acid Exhibit Potent Bactericidal Activity against ESKAPE Pathogens. [R] . Hicks, R. P., Abercrombie, J. J., Wong, R. K., 2013

机译：含有非天然氨基酸的抗菌肽对EsKapE病原体具有强大的杀菌活性。

A New Descriptor of Amino Acids‐SVGER and its Applications in Peptide QSAR

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