期刊
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
卷 35, 期 7-8, 页码 651-661出版社
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/S0223-5234(00)00167-7
关键词
hydropathy; hydrophobicity; structure-based drug design; ligand-based drug design; free energy; solvation energy
资金
- NHLBI NIH HHS [5R01HL32793-15] Funding Source: Medline
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;md 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. (C) 2000 Editions scientifiques et medicales Elsevier SAS.
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