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Quantitative structure-pharmacokinetic relationship modelling: apparent volume of distribution

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journal contribution
posted on 2023-06-09, 03:26 authored by Taravat Ghafourian, Mohammad Barzegar-Jalali, Nasim Hakimiha, Mark T D Cronin
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. © 2004 The Authors.

History

Publication status

  • Published

File Version

  • Accepted version

Journal

Journal of Pharmacy and Pharmacology

ISSN

0022-3573

Publisher

Wiley

Issue

3

Volume

56

Page range

339-350

Department affiliated with

  • Biochemistry Publications

Full text available

  • Yes

Peer reviewed?

  • Yes

Legacy Posted Date

2017-11-29

First Open Access (FOA) Date

2017-11-29

First Compliant Deposit (FCD) Date

2017-11-29