LogP Prediction for Blocked Tripeptides with Amino Acids Descriptors (HMLP) by Multiple Linear Regression and Support Vector Regression

被引：2

作者：

Yin, Jiajian ^{[1
]}

机构：

[1] Sichuan Agr Univ, Coll Life & Sci, Yaan 625014, Peoples R China

来源：

2011 INTERNATIONAL CONFERENCE ON ENVIRONMENT SCIENCE AND BIOTECHNOLOGY (ICESB 2011) | 2011年 / 8卷

关键词：

HMLP parameters; peptides; logP; QSAR; cross validation; support vector regression; UNIONIZABLE SIDE-CHAINS; N-ACETYL-DIPEPTIDE; QUANTITATIVE-ANALYSES; HYDROPHOBICITY; SUBSTITUENT; PEPTIDES;

D O I：

10.1016/j.proenv.2011.10.028

中图分类号：

Q81 [生物工程学（生物技术）]; Q93 [微生物学];

学科分类号：

071005 ; 0836 ; 090102 ; 100705 ;

摘要：

The hydrophilicity/ lipophilicity of peptides are very important for rational design and drug discovery of bioactive peptides. In this study, each amino acid side chain was characterized by using three structure parameters (heuristic molecular lipophilicity potential, HMLP). Based on HMLP descriptors, prediction QSAR models of the logP were constructed for blocked tripeptides by multiple linear regression (MLR) and support vector regression (SVR). All the results showed that the logP relates to the total surface area(S) and hydrophilic indices (H), and the prediction results of SVR are better than that of MLR. The result shows HMLP parameters (S, L, H) could preferably describe the structure features of the peptides responsible for their octanol to water partition behavior. (c) 2011 Published by Elsevier Ltd. Selection and/or peer-review under responsibility of the Asia-Pacific Chemical, Biological & Environmental Engineering Society (APCBEES)

引用

页码：173 / 178

页数：6

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