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M9480514.TXT
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1994-08-20
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Document 0514
DOCN M9480514
TI The effect of physical organic properties on hydrophobic fields.
DT 9410
AU Abraham DJ; Kellogg GE; Department of Medicinal Chemistry, Medical
College of Virginia,; Virginia Commonwealth University, Richmond
23298-0540.
SO J Comput Aided Mol Des. 1994 Feb;8(1):41-9. Unique Identifier : AIDSLINE
MED/94308823
AB Physical organic structural properties of small molecules and
macromolecules such as bond count, branching and proximity between
multiple polar fragments contribute significantly to measured
hydrophobicity (log P). These structural properties are encoded in the
Rekker and Leo methods of calculating log P as structural-dependent
factors. Regardless of the size of the atom primitive set, methods
predicting log P with only atom primitives can miss subtle structural
detail within series of related compounds. The HINT (Hydropathic
INTeractions) model for inter- and intramolecular noncovalent
interactions calculates atom-based hydrophobic constants, but uses all
Leo-type factors in the calculation rather than a large set of atom
primitives. Two types of applications of HINT are discussed: evaluation
of the binding of an inhibitor (A74704) to HIV-1 protease, where it is
shown that modeling of the protonation state (i.e., Asp25, Asp125) in
the protein can strongly influence perceived substrate binding; and the
use of HINT to calculate a third (hydropathic) field for CoMFA can yield
a statistically enhanced and predictive model for molecular design.
DE *Chemistry, Physical *Computer Simulation Hydrogen Bonding HIV
Protease/METABOLISM HIV Protease Inhibitors/METABOLISM *Models,
Molecular *Molecular Structure Protein Binding Software Sugar
Alcohols/METABOLISM Valine/ANALOGS & DERIVATIVES/METABOLISM Water
JOURNAL ARTICLE
SOURCE: National Library of Medicine. NOTICE: This material may be
protected by Copyright Law (Title 17, U.S.Code).