Molecular Binding Interactions: Their Estimation and Rationalization in QSARs in Terms of Theoretically Derived Parameters

Molecular Binding Interactions: Their Estimation and Rationalization in QSARs in Terms of Theoretically Derived Parameters

An extensive survey of molecular binding interactions and parameters used in QSARs is reported, which includes consideration of lipophilicity and the derivation of Linear Free Energy Relationships associated with drug-receptor binding, together with an overview of the various contributions to bindin...

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Main Authors: David F.V. Lewis, Howard B. Broughton
Format: Article
Language:English
Published: Hindawi Limited 2002-01-01
Series:The Scientific World Journal
Online Access:http://dx.doi.org/10.1100/tsw.2002.343
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spelling doaj-c396110739db41c7aaefda2f604909662020-11-25T00:49:56ZengHindawi LimitedThe Scientific World Journal1537-744X2002-01-0121654166010.1100/tsw.2002.343Molecular Binding Interactions: Their Estimation and Rationalization in QSARs in Terms of Theoretically Derived ParametersDavid F.V. Lewis0Howard B. Broughton1Molecular Toxicology Group, School of Biomedical and Life Sciences, University of Surrey, Guildford, Surrey, GU2 7XH, UKLilly S.A., Avda de la Industria 30, 28108 Alcobendas, Madrid, SpainAn extensive survey of molecular binding interactions and parameters used in QSARs is reported, which includes consideration of lipophilicity and the derivation of Linear Free Energy Relationships associated with drug-receptor binding, together with an overview of the various contributions to binding energy. The lipophilic parameter, log P, and its relevance to desolvation energy is outlined and explanation of the parameters derived from electronic structure calculation is provided, leading into a summary of molecular dynamics simulations.http://dx.doi.org/10.1100/tsw.2002.343
collection DOAJ
language English
format Article
sources DOAJ
author David F.V. Lewis
Howard B. Broughton
spellingShingle David F.V. Lewis
Howard B. Broughton
Molecular Binding Interactions: Their Estimation and Rationalization in QSARs in Terms of Theoretically Derived Parameters
The Scientific World Journal
author_facet David F.V. Lewis
Howard B. Broughton
author_sort David F.V. Lewis
title Molecular Binding Interactions: Their Estimation and Rationalization in QSARs in Terms of Theoretically Derived Parameters
title_short Molecular Binding Interactions: Their Estimation and Rationalization in QSARs in Terms of Theoretically Derived Parameters
title_full Molecular Binding Interactions: Their Estimation and Rationalization in QSARs in Terms of Theoretically Derived Parameters
title_fullStr Molecular Binding Interactions: Their Estimation and Rationalization in QSARs in Terms of Theoretically Derived Parameters
title_full_unstemmed Molecular Binding Interactions: Their Estimation and Rationalization in QSARs in Terms of Theoretically Derived Parameters
title_sort molecular binding interactions: their estimation and rationalization in qsars in terms of theoretically derived parameters
publisher Hindawi Limited
series The Scientific World Journal
issn 1537-744X
publishDate 2002-01-01
description An extensive survey of molecular binding interactions and parameters used in QSARs is reported, which includes consideration of lipophilicity and the derivation of Linear Free Energy Relationships associated with drug-receptor binding, together with an overview of the various contributions to binding energy. The lipophilic parameter, log P, and its relevance to desolvation energy is outlined and explanation of the parameters derived from electronic structure calculation is provided, leading into a summary of molecular dynamics simulations.
url http://dx.doi.org/10.1100/tsw.2002.343
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AT howardbbroughton molecularbindinginteractionstheirestimationandrationalizationinqsarsintermsoftheoreticallyderivedparameters
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