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Quantitative structure-pharmacokinetic relationship modelling: apparent volume of distribution

Ghafourian, Taravat, Barzegar-Jalali, Mohammad, Hakimiha, Nasim, Cronin, Mark T.D. (2004) Quantitative structure-pharmacokinetic relationship modelling: apparent volume of distribution. Journal of Pharmacy and Pharmacology, 56 (3). pp. 339-350. ISSN 0022-3573. (doi:10.1211/0022357022890) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:10420)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL:
http://dx.doi.org/10.1211/0022357022890

Abstract

The purpose of this study was to develop a quantitative structure–activity relationship (QSAR) for the

prediction of the apparent volume of distribution (Vd) in man for a heterogeneous series of drugs.

The relationship of many computed, and some experimental, structural descriptors with Vd, and the

Vd corrected for protein binding (unbound Vd), was investigated. Models were constructed using

stepwise regression analysis for all the 70 drugs in the dataset, as well as for acidic drugs and basic

drugs separately. The predictive power of the models was assessed using half the chemicals as a test

set, and revealed that the models for Vd yielded lower prediction errors than those constructed for

the unbound Vd (mean fold error of 2.01 for Vd compared with 2.28 for unbound Vd). Moreover, the

separation of the compounds into acids and bases did not reduce the prediction error significantly.

Item Type: Article
DOI/Identification number: 10.1211/0022357022890
Subjects: Q Science
Q Science > QD Chemistry
Divisions: Divisions > Division of Natural Sciences > Medway School of Pharmacy
Depositing User: Taravat Ghafourian
Date Deposited: 18 Sep 2008 15:22 UTC
Last Modified: 16 Nov 2021 09:49 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/10420 (The current URI for this page, for reference purposes)

University of Kent Author Information

Ghafourian, Taravat.

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