Quantitative relationships between structure and physicochemical properties of natural amino acids using topological and quantum-chemical molecular descriptors

S Sahoo; M Kuanar; S Patel

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Quantitative relationships between structure and physicochemical properties of natural amino acids using topological and quantum-chemical molecular descriptors

机译：天然氨基酸的结构与理化性质之间的定量关系，使用拓扑和量子化学分子描述符

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Nineteen physicochemical properties of natural amino acids are correlated by combination of a large number of molecular descriptors considering simple connectivity of atoms, their topological orientations in two dimensions and quantum-chemical molecular descriptors describing interactions among them. All the molecular descriptors are amalgamated to generate the principal components, which are developed from the contribution of each parameter to different extents. To obtain a significant correlation and, thereby an optimized regression model for prediction of the physicochemical parameters, successive exclusion of variable technique has been applied successfully. The physicochemical parameters, not reported for any amino acid earlier, are predicted by using these models.

机译：天然氨基酸的19种理化性质通过考虑原子的简单连通性，二维的拓扑方向以及描述它们之间相互作用的量子化学分子描述符的大量分子描述符的组合而相互关联。合并所有分子描述符以生成主要成分，这些主要成分是根据每个参数在不同程度上的贡献而开发的。为了获得显着的相关性，从而获得用于预测理化参数的优化回归模型，成功地应用了连续排除变量技术。通过使用这些模型可以预测较早未报道任何氨基酸的理化参数。

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《Indian Journal of Chemistry, Section A. Inorganic, Physical, Theoretical & Analytical》 |2014年第10期|共8页
作者
S Sahoo; M Kuanar; S Patel;
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正文语种 eng
中图分类化学;化学工业;
关键词
Theoretical chemistry; Molecular descriptors; Quantum chemical descriptors; Topological parameters; Quantitative structure property relationships; Principal component analysis;

机译：理论化学;分子描述子;量子化学描述子;拓扑参数;定量结构性质关系;主成分分析;

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1. Quantitative relationships between structure and physicochemical properties of natural amino acids using topological and quantum-chemical molecular descriptors [J] . S Sahoo, M Kuanar, S Patel Indian Journal of Chemistry, Section A. Inorganic, Physical, Theoretical & Analytical . 2014,第10期

机译：天然氨基酸的结构与理化性质之间的定量关系，使用拓扑和量子化学分子描述符
2. Uniform-length molecular descriptors for quantitative structure - property relationships (QSPR) and quantitative structure - activity relationships (QSAR): classification studies and similarity searching [J] . Baumann Knut TrAC: Trends in Analytical Chemistry . 1999,第1期

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3. Molecular Descriptors for Natural Diamondoid Hydrocarbons and Quantitative Structure-Property Relationships for Their Chromatographic Data [J] . Alexandru T. Balaban, Douglas J. Klein, Jeremy E. Dahl, The Open Organic Chemistry Journal . 2007,第1期

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5. Quantitative Analysis of Hydrophobicity of Oligopeptides Using Physicochemical Amino Acid Side Chain Parameters and Submolecular Structural Descriptors [D] . Akamatsu, Miki 1990

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Quantitative relationships between structure and physicochemical properties of natural amino acids using topological and quantum-chemical molecular descriptors

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