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首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >Hydrophobicity: is LogP(o/w) more than the sum of its parts?
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Hydrophobicity: is LogP(o/w) more than the sum of its parts?

机译：疏水性：LogP（o / w）是否大于其各个部分的总和？

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摘要

The empirically calculated parameter LogP(o/w), the log(10) of the coefficient for solvent partitioning between 1-octanol and water, has been used to provide the key data for a unique non-covalent interaction force field called HINT (Hydropathic INTeractions). This experimentally-derived force field encodes entropic as well as enthalpic information and also includes some representation of solvation and desolvation energetics in biomolecular associations. The theoretical basis for the HINT model is discussed. This review includes: 1) discussion of calculational representation of the hydrophobic effect, 2) the rationale for describing the experimental LogP(o/w) based descriptors used in the HINT force field and model as free energy-like, 3) the relationship between hydrophobic fragment constants and partial group electrostatic charge, and 4) the implications of structurally-conserved water molecules on free energy of molecular association. Several recent applications of HINT in structure-based and ligand-based drug discovery are reviewed. Finally, future directions in the HINT model development are proposed.
机译：根据经验计算得出的参数LogP（o / w），即1-辛醇和水之间的溶剂分配系数的log（10），已为称为HINT的唯一非共价相互作用力场提供了关键数据互动）。这个实验得出的力场对熵和焓信息进行编码，并且还包括生物分子缔合中溶剂化和去溶剂化能量学的某些表示形式。讨论了HINT模型的理论基础。这篇综述包括：1）疏水作用的计算表示形式的讨论，2）用于描述基于HINT力场和模型的基于LogP（o / w）的实验性描述子的原理，类似于自由能，3）疏水性片段常数和部分基团静电荷，以及4）结构保守的水分子对分子缔合自由能的影响。综述了HINT在基于结构和基于配体的药物发现中的几种最新应用。最后，提出了HINT模型开发的未来方向。

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