Status: Bibliographieeintrag
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| Verfasst von: | Comba, Peter [VerfasserIn]  |
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| | Martin, Bodo [VerfasserIn] |
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| | Sanyal, Avik [VerfasserIn] |
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| | Stephan, Holger [VerfasserIn] |
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| Titel: | The computation of lipophilicities of 64Cu PET systems based on a novel approach for fluctuating charges |
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| Verf.angabe: | Peter Comba, Bodo Martin, Avik Sanyal and Holger Stephan |
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| E-Jahr: | 2013 |
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| Jahr: | 7th June 2013 |
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| Umfang: | 8 S. |
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| Teil: | volume:42 |
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| | year:2013 |
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| | number:31 |
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| | pages:11066-11073 |
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| | extent:8 |
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| Fussnoten: | Im Titel ist "64" hochgestellt ; Gesehen am 05.05.2021 |
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| Titel Quelle: | Enthalten in: Dalton transactions |
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| Ort Quelle: | Cambridge : RSC, 2003 |
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| Jahr Quelle: | 2013 |
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| Band/Heft Quelle: | 42(2013), 31, Seite 11066-11073 |
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| ISSN Quelle: | 1477-9226 |
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| Abstract: | A QSPR scheme for the computation of lipophilicities of 64Cu complexes was developed with a training set of 24 tetraazamacrocylic and bispidine-based CuII compounds and their experimentally available 1-octanol-water distribution coefficients. A minimum number of physically meaningful parameters were used in the scheme, and these are primarily based on data available from molecular mechanics calculations, using an established force field for CuII complexes and a recently developed scheme for the calculation of fluctuating atomic charges. The developed model was also applied to an independent validation set and was found to accurately predict distribution coefficients of potential 64Cu PET (positron emission tomography) systems. A possible next step would be the development of a QSAR-based biodistribution model to track the uptake of imaging agents in different organs and tissues of the body. It is expected that such simple, empirical models of lipophilicity and biodistribution will be very useful in the design and virtual screening of positron emission tomography (PET) imaging agents. |
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| DOI: | doi:10.1039/C3DT51049B |
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| URL: | Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.
Volltext ; Verlag: https://doi.org/10.1039/C3DT51049B |
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| | Volltext: https://pubs.rsc.org/en/content/articlelanding/2013/dt/c3dt51049b |
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| | DOI: https://doi.org/10.1039/C3DT51049B |
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| Datenträger: | Online-Ressource |
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| Sprache: | eng |
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| K10plus-PPN: | 1757162933 |
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| Verknüpfungen: | → Zeitschrift |
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¬The¬ computation of lipophilicities of 64Cu PET systems based on a novel approach for fluctuating charges / Comba, Peter [VerfasserIn]; 7th June 2013 (Online-Ressource)
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