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Issue 48, 2011
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Further evaluation of quantum chemical methods for the prediction of non-specific binding of positron emission tomography tracers

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Abstract

The non-specific binding of candidate positron emission tomography (PET) radiotracers causes resulting PET images to have poor contrast and is a key determinant for the success or failure of imaging drugs. Non-specific binding is thought to arise when radiotracers bind to cell membranes and moieties other than their intended target. Our previous preliminary work has proposed the use of the drug-lipid interaction energy descriptor to predict the level of non-specific binding in vivo using a limited set of ten well known PET radiotracers with kinetic modelling data taken from the literature. This work validates and extends the use of the drug-lipid interaction energy descriptor using a new set of twenty-two candidate PET radiotracers with non-specific binding data recently collected at the same imaging centre with consistent methodology. As with the previous set of radiotracers, a significant correlation is found between the quantum chemical drug-lipid interaction energy and in vivo non-specific binding experimental values. In an effort to speed up the calculation process, several semi-empirical quantum chemical methods were assessed for their ability to reproduce the ab initio results. However no single semi-empirical method was found to consistently reproduce the level of correlation achieved with ab initio quantum chemical methods.

Graphical abstract: Further evaluation of quantum chemical methods for the prediction of non-specific binding of positron emission tomography tracers

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Publication details

The article was received on 26 Aug 2011, accepted on 17 Oct 2011 and first published on 04 Nov 2011


Article type: Paper
DOI: 10.1039/C1CP22739D
Citation: Phys. Chem. Chem. Phys., 2011,13, 21552-21557
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    Further evaluation of quantum chemical methods for the prediction of non-specific binding of positron emission tomography tracers

    C. J. Dickson, A. D. Gee, I. Bennacef, I. R. Gould and L. Rosso, Phys. Chem. Chem. Phys., 2011, 13, 21552
    DOI: 10.1039/C1CP22739D

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