QSAR and Pharmacophores for Drugs Involved in hERG Blockage

Copyright 2008 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim ISBN 978-3-527-31821-6 

Ligand-Based Models for hERG-Blocking Activity 

Indeed, considering the latter 3D QSAR model, the features that make a molecule suitable to bind to the hERG channel start delineating in a chemically interpretable manner, but, it is rather dear how these kinds of models emphasize mostly the 3D steric aspects of molecules, depending mainly on factors such as the conformation (or the conformational analysis protocol) or the alignment of the molecules. To obtain a description of the characteristics of hERG-blocking molecules in terms of measurable (computable) properties in a way that the physicochemical determinants of the activity can be identified, the classical 2D QSAR approach is well suited. 

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QSAR and Pharmacophores for Drugs Involved in hERG Blockage... 

Recanatini M, Cavalli A. QSAR and pharmacophores for drugs involved in hERG blockage. In Vaz RJ, Klabunde T, editors. Methods and Principles in Medicinal Chemistry. Weinheim Wiley-VCH 2008. p 109-126. 

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