A new set of amino acid descriptors and its application in peptide QSARs
A new set of amino acid descriptors and its application in peptide QSARs
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DOI：
10.1002/bip.20296
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发表时间：
2005-01-01
期刊：
影响因子：
2.9
通讯作者：
Li, SZ
中科院分区：
文献类型：
--
作者：
Mei, H;Liao, ZH;Li, SZ
在这项工作中，一组新的氨基酸描述符，即，VHSE（Principal components score Vectors of Hydrophobic，Steric，and Electronic properties）是通过对20种氨基酸的50个物理化学变量中的18个疏水性、17个空间性和15个电子性的独立族进行主成分分析（PCA）得到的。采用多元逐步回归（SMR）和偏最小二乘法（PLS）相结合的方法。然后将VHSE量表应用于味觉二肽（BTD）、血管紧张素转换酶（ACE）抑制剂和缓激肽增强五肽（BPP）的QSAR研究。为了验证所得模型的预测能力，还进行了外部验证。与z分数和其他二维（2D）或三维（3D）描述符获得的结果的比较表明，VHSE尺度是可比的参数化的肽系列的结构变异性。(c)2005 Wiley Periodicals，Inc.
In this work, a new set of amino acid descriptors, i.e., VHSE (principal components score Vectors of Hydrophobic, Steric, and Electronic properties), is derived from principal components analysis (PCA) on independent families of 18 hydrophobic properties, 17 steric properties, and 15 electronic properties, respectively, which are included in total 50 physicochemical variables of 20 coded amino acids. Using the stepwise multiple regression (SMR) method combined with partial least squares (PLS). the VHSE scales are then applied to QSAR studies of bitter-tasting dipeptides (BTD), angiotensin-converting enzyme (ACE) inhibitors, and bradykinin-potentiating pentapeptides (BPP). To validate the predictive power of resulting models, external validation are also performed. A comparison of the results to those obtained with z scores and other two-dimensional (2D) or three-dimensional (3D) descriptors shows that the VHSE scales are comparable for parameterizing the structural variability of the peptide series. (c) 2005 Wiley Periodicals, Inc.