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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Detalles Bibliográficos
Autores principales: Lewis, David F.V., Broughton, Howard B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: TheScientificWorldJOURNAL 2002
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6009309/
https://www.ncbi.nlm.nih.gov/pubmed/29973856
http://dx.doi.org/10.1100/tsw.2002.343
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author Lewis, David F.V.
Broughton, Howard B.
author_facet Lewis, David F.V.
Broughton, Howard B.
author_sort Lewis, David F.V.
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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.
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spelling pubmed-60093092018-07-04 Molecular Binding Interactions: Their Estimation and Rationalization in QSARs in Terms of Theoretically Derived Parameters Lewis, David F.V. Broughton, Howard B. ScientificWorldJournal Research Article 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. TheScientificWorldJOURNAL 2002-06-27 /pmc/articles/PMC6009309/ /pubmed/29973856 http://dx.doi.org/10.1100/tsw.2002.343 Text en Copyright © 2002 David F.V. Lewis and Howard B. Broughton. https://creativecommons.org/licenses/by/3.0/ This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Article
Lewis, David F.V.
Broughton, Howard B.
Molecular Binding Interactions: Their Estimation and Rationalization in QSARs in Terms of Theoretically Derived Parameters
title 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_short 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
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6009309/
https://www.ncbi.nlm.nih.gov/pubmed/29973856
http://dx.doi.org/10.1100/tsw.2002.343
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