Original scientific paper

https://doi.org/10.2478/v10007-012-0024-z

Quantitative structure-pharmacokinetic relationship (QSPkR) analysis of the volume of distribution values of anti-infective agents from J group of the ATC classification in humans

BRUNO LOUIS ; Department of Pharmacy, Sultan Qaboos University Hospital, PO Box 38, Al Khod, Muscat 123, Oman
VIJAY K. AGRAWAL ; QSAR and Computer Chemical Laboratories, A.P.S. University, Rewa, 486 003, India

Abstract

In this study, a quantitative structure-pharmacokinetic relationship (QSPkR) model for the volume of distribution (Vd) values of 126 anti-infective drugs in humans was developed employing multiple linear regression (MLR), artificial neural network (ANN) and support vector regression (SVM) using theoretical molecular structural descriptors. A correlation-based feature selection (CFS) was employed to select the relevant descriptors for modeling. The model results show that the main factors governing Vd of anti-infective drugs are 3D molecular representations of atomic van der Waals volumes and Sanderson electronegativities, number of aliphatic and aromatic amino groups, number of beta-lactam rings and topological 2D shape of the molecule. Model predictivity was evaluated by external validation, using a variety of statistical tests and the SVM model demonstrated better performance compared to other models. The developed models can be used to predict the Vd values of anti-infective drugs.

Keywords

QSPkR; QSPR; structure pharmacokinetic relationship; volume of distribution; ANN; SVM; CFS

Hrčak ID:

81775

URI

https://hrcak.srce.hr/81775

Publication date:

30.9.2012.

Article data in other languages: croatian

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