Experimental and Virtual Physicochemical and Pharmacokinetic Profiling of New Chemical Entities
Physicochemical and pharmacokinetic profiling of new chemical entities (NCEs) allows the rapid identification and elimination of compounds with properties not suitable for further development as drug candidates. Among the complex panel of theoretical and experimental methods available to p...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | deu |
| Published: |
Swiss Chemical Society
2005-06-01
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| Series: | CHIMIA |
| Subjects: | |
| Online Access: | https://chimia.ch/chimia/article/view/3993 |
| _version_ | 1811320306345705472 |
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| author | Sophie Martel Marc-Etienne Castella Fania Bajot Giorgio Ottaviani Bruno Bard Yveline Henchoz Bénédicte Gross Valloton Marianne Reist Pierre-Alain Carrupt |
| author_facet | Sophie Martel Marc-Etienne Castella Fania Bajot Giorgio Ottaviani Bruno Bard Yveline Henchoz Bénédicte Gross Valloton Marianne Reist Pierre-Alain Carrupt |
| author_sort | Sophie Martel |
| collection | DOAJ |
| description |
Physicochemical and pharmacokinetic profiling of new chemical entities (NCEs) allows the rapid identification and elimination of compounds with properties not suitable for further development as drug candidates. Among the complex panel of theoretical and experimental methods available
to predict or measure physicochemical or pharmacokinetic properties, some key techniques developed or tested in the pharmacochemistry group at EPGL are presented. This paper focuses on virtual and experimental approaches dealing with key properties such as ionization, solubility, lipophilicity,
and membrane permeation. In addition, the effect of the third dimension on intramolecular interactions is exemplified by lipophilicity variations in the conformational space of cyclosporin A and with a 3D solvatochromic model able to accurately predict the BBB permeation.
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| first_indexed | 2024-04-13T12:57:30Z |
| format | Article |
| id | doaj.art-3649bf10f7054b048839f86a39867627 |
| institution | Directory Open Access Journal |
| issn | 0009-4293 2673-2424 |
| language | deu |
| last_indexed | 2024-04-13T12:57:30Z |
| publishDate | 2005-06-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj.art-3649bf10f7054b048839f86a398676272022-12-22T02:46:01ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24242005-06-0159610.2533/000942905777676380Experimental and Virtual Physicochemical and Pharmacokinetic Profiling of New Chemical EntitiesSophie MartelMarc-Etienne CastellaFania BajotGiorgio OttavianiBruno BardYveline HenchozBénédicte Gross VallotonMarianne ReistPierre-Alain Carrupt Physicochemical and pharmacokinetic profiling of new chemical entities (NCEs) allows the rapid identification and elimination of compounds with properties not suitable for further development as drug candidates. Among the complex panel of theoretical and experimental methods available to predict or measure physicochemical or pharmacokinetic properties, some key techniques developed or tested in the pharmacochemistry group at EPGL are presented. This paper focuses on virtual and experimental approaches dealing with key properties such as ionization, solubility, lipophilicity, and membrane permeation. In addition, the effect of the third dimension on intramolecular interactions is exemplified by lipophilicity variations in the conformational space of cyclosporin A and with a 3D solvatochromic model able to accurately predict the BBB permeation. https://chimia.ch/chimia/article/view/3993In vitro intestinal perfusion modelPampa techniquePharmacokinetic profilingPhysicochemical profiling3d solvatochromic model |
| spellingShingle | Sophie Martel Marc-Etienne Castella Fania Bajot Giorgio Ottaviani Bruno Bard Yveline Henchoz Bénédicte Gross Valloton Marianne Reist Pierre-Alain Carrupt Experimental and Virtual Physicochemical and Pharmacokinetic Profiling of New Chemical Entities CHIMIA In vitro intestinal perfusion model Pampa technique Pharmacokinetic profiling Physicochemical profiling 3d solvatochromic model |
| title | Experimental and Virtual Physicochemical and Pharmacokinetic Profiling of New Chemical Entities |
| title_full | Experimental and Virtual Physicochemical and Pharmacokinetic Profiling of New Chemical Entities |
| title_fullStr | Experimental and Virtual Physicochemical and Pharmacokinetic Profiling of New Chemical Entities |
| title_full_unstemmed | Experimental and Virtual Physicochemical and Pharmacokinetic Profiling of New Chemical Entities |
| title_short | Experimental and Virtual Physicochemical and Pharmacokinetic Profiling of New Chemical Entities |
| title_sort | experimental and virtual physicochemical and pharmacokinetic profiling of new chemical entities |
| topic | In vitro intestinal perfusion model Pampa technique Pharmacokinetic profiling Physicochemical profiling 3d solvatochromic model |
| url | https://chimia.ch/chimia/article/view/3993 |
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