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Current Medicinal Chemistry

Editor-in-Chief

ISSN (Print): 0929-8673
ISSN (Online): 1875-533X

Predictive Models for hERG Channel Blockers: Ligand-Based and Structure-Based Approaches

Author(s): Khac-Minh Thai and Gerhard F. Ecker

Volume 14, Issue 28, 2007

Page: [3003 - 3026] Pages: 24

DOI: 10.2174/092986707782794087

Price: $65

Abstract

Acquired long QT syndrome caused by drugs that block the human ether-a-go-go-related-gene (hERG) K+ channel causes severe side effects and thus represents a major problem in clinical studies of drug candidates. Therefore, early prediction of hERG K+ channel affinity of drug candidates is becoming increasingly important in the drug discovery process. Both structure-based and ligand-based approaches have been undertaken to shed more light on the molecular basis of drug-channel interaction. In this article, in silico approaches for prediction of interaction with hERG are reviewed. Special attention is drawn to the in vitro biological testing systems as well as to consensus approaches for improvement of predictive power.

Keywords: hERG, potassium channel, TdP, LQTS, QSAR, classification, homology model


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