HERGCentral: A large database to store, retrieve, and analyze compound-human ether-à-go-go related gene channel interactions to facilitate cardiotoxicity assessment in drug development

Fang Du, Haibo Yu, Beiyan Zou, Joseph Babcock, Shunyou Long, Min Li

Research output: Contribution to journalArticlepeer-review

Abstract

The unintended and often promiscous inhibition of the cardiac human Ether-à-go-go related gene (hERG) potassium channel is a common cause for either delay or removal of therapeutic compounds from development and withdrawal of marketed drugs. The clinical manifestion is prolongation of the duration between QRS complex and T-wave measured by surface electrocardiogram (ECG)-hence Long QT Syndrome. There are several useful online resources documenting hERG inhibition by known drugs and bioactives. However, their utilities remain somewhat limited because they are biased toward well-studied compounds and their number of data points tends to be much smaller than many commercial compound libraries. The hERGCentral (www.hergcentral.org) is mainly based on experimental data obtained from a primary screen by electrophysiology against more than 300,000 structurally diverse compounds. The system is aimed to display and combine three resources: primary electrophysiological data, literature, as well as online reports and chemical library collections. Currently, hERGCentral has annotated datasets of more than 300,000 compounds including structures and chemophysiological properties of compounds, raw traces, and biophysical properties. The system enables a variety of query formats, including searches for hERG effects according to either chemical structure or properties, and alternatively according to the specific biophysical properties of current changes caused by a compound. Therefore, the hERGCentral, as a unique and evolving resource, will facilitate investigation of chemically induced hERG inhibition and therefore drug development.

Original languageEnglish (US)
Pages (from-to)580-588
Number of pages9
JournalAssay and Drug Development Technologies
Volume9
Issue number6
DOIs
StatePublished - Dec 1 2011

ASJC Scopus subject areas

  • Molecular Medicine
  • Drug Discovery

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