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Titolo:
Calculating log P(oct) with no missing fragments; The problem of estimating new interaction parameters
Autore:
Leo, AJ; Hoekman, D;
Indirizzi:
BioByte Corp, Claremont, CA 91711 USA BioByte Corp Claremont CA USA 91711BioByte Corp, Claremont, CA 91711 USA David Hoekman Consulting Inc, Seattle, WA 98117 USA David Hoekman Consulting Inc Seattle WA USA 98117 , Seattle, WA 98117 USA
Titolo Testata:
PERSPECTIVES IN DRUG DISCOVERY AND DESIGN
, volume: 18, anno: 2000,
pagine: 19 - 38
SICI:
0928-2866(2000)18:<19:CLPWNM>2.0.ZU;2-W
Fonte:
ISI
Lingua:
ENG
Soggetto:
PHASE LIQUID-CHROMATOGRAPHY; PARTITION-COEFFICIENTS; LIPOPHILICITY; OCTANOL; VALUES;
Keywords:
hydrogen bonds; hydrophobic; sigma and rho parameters;
Tipo documento:
Review
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Citazioni:
18
Recensione:
Indirizzi per estratti:
Indirizzo: Leo, AJ BioByte Corp, 201 W 4th St, Claremont, CA 91711 USA BioByte Corp 201 W 4th St Claremont CA USA 91711 ont, CA 91711 USA
Citazione:
A.J. Leo e D. Hoekman, "Calculating log P(oct) with no missing fragments; The problem of estimating new interaction parameters", PERSP DR D, 18, 2000, pp. 19-38

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 andits interaction with others appears to be less than +/- 0.5.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 08/04/20 alle ore 07:55:22