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  • 1
    Electronic Resource
    Electronic Resource
    Role of hydrophobic effects in mechanistic QSAR (1999)
    Springer
    Perspectives in drug discovery and design 17 (1999), S. 1-25 
    Details
    ISSN: 1573-9023
    Keywords: log P ; octanol ; partition coefficient ; QSAR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract To extend the successful application of Hammett equations, previously used to predict equilibrium and rates of physico-chemical reactions with electronic and steric parameters, to the realm of biology and biochemistry, a parameter that measures hydrophobicity is required. The partition coefficient of a solute between octanol and water, expressed in log terms to put it on the same free-energy basis as the classic Hammett parameters, has been shown to be widely applicable. It is directly involved in passive transport through membranes, in binding to proteins, and in specific binding at active sites in enzymes. Methods of calculating logP(octanol) that reflect the solvation forces involved, can be useful in elucidating unusual solute conformations that may be preferred in a non-polar environment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1008762321231
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Calculating log P(oct) with no missing fragments;The problem of estimating new interaction parameters (2000)
    Springer
    Perspectives in drug discovery and design 18 (2000), S. 19-38 
    Details
    ISSN: 1573-9023
    Keywords: hydrogen bonds ; hydrophobic ; sigma and rho parameters
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The solvation forces which determine the equilibrium of a solute between water and a non-polar solvent, such as octanol, cannot be assigned on an atom-by-atom basis in the solute structure. The program CLOGP defines the hydrophobic hydrocarbon portions of any structure in such a way that the remaining polar fragments are unambiguously defined and of a manageable size. Early versions required that each polar fragment thus defined be present in a measured solute before it could be used in calculations of log P(oct), but in versions 4.0 or greater, these can be calculated ab initio; i.e. `from scratch'. An equally important step in calculating log P(oct) for solutes with unmeasured fragments is estimating their propensity for electronic, steric, and/or hydrophobic interactions with other polar fragments which may also be present. The combined error of estimation of a new fragment value and its interaction with others appears to be less than ± 0.5.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1008739110753
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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