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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| Format: | Article |
| Language: | English |
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Wiley
2002-01-01
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| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1100/tsw.2002.343 |
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| _version_ | 1849685281011138560 |
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| author | David F.V. Lewis Howard B. Broughton |
| author_facet | David F.V. Lewis Howard B. Broughton |
| author_sort | David F.V. Lewis |
| collection | DOAJ |
| 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. |
| format | Article |
| id | doaj-art-c396110739db41c7aaefda2f60490966 |
| institution | DOAJ |
| issn | 1537-744X |
| language | English |
| publishDate | 2002-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | The Scientific World Journal |
| spelling | doaj-art-c396110739db41c7aaefda2f604909662025-08-20T03:23:12ZengWileyThe 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 |
| 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 |
| 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 |
| url | http://dx.doi.org/10.1100/tsw.2002.343 |
| work_keys_str_mv | AT davidfvlewis molecularbindinginteractionstheirestimationandrationalizationinqsarsintermsoftheoreticallyderivedparameters AT howardbbroughton molecularbindinginteractionstheirestimationandrationalizationinqsarsintermsoftheoreticallyderivedparameters |