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M9480085.TXT
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1994-08-09
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Document 0085
DOCN M9480085
TI Three-dimensional pharmacophores from binding data.
DT 9410
AU Doweyko AM; CIBA-GEIGY Corporation, Environmental Health Center,
Farmington,; Connecticut 06032.
SO J Med Chem. 1994 Jun 10;37(12):1769-78. Unique Identifier : AIDSLINE
MED/94293295
AB The application of HASL (hypothetical active site lattice) methodology
has been successfully extended to generate putative pharmacophoric
patterns in three dimensions capable of quantitatively predicting
binding activity. The transformation of a HASL model to a pharmacophore
is illustrated using pKi values published for 84 HIV-1 protease
inhibitors. Starting with a HASL model generated at 2.00 A and
containing 899 lattice points, a selective trimming process was used to
identify significant lattice points. In this manner, a set of 11 points
was found which represents a potential pharmacophoric pattern and
predicts the pKi activity of the 84-inhibitor set with a correlation
(r2) of 0.827. Furthermore, the locations of these points were found to
coincide with a number of strategic binding areas within the known
active site structure HIV-1 protease, thus providing a physical
confirmation of their relevancy.
DE Binding Sites HIV Protease Inhibitors/CHEMISTRY/METABOLISM
HIV-1/ENZYMOLOGY *Models, Chemical *Structure-Activity Relationship
JOURNAL ARTICLE
SOURCE: National Library of Medicine. NOTICE: This material may be
protected by Copyright Law (Title 17, U.S.Code).