A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity

Anwar Anwar-Mohamed, Khaled H. Barakat, Rakesh Bhat, Sergei Y. Noskov, D.Lorne Tyrrell, Jack A. Tuszynski, Michael Houghton

Index: Toxicol. Lett. 230(3) , 382-92, (2014)

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Abstract

• Current hERG assays remain insensitive as predictors of clinical toxicity. • We have developed a state-of-art computational model of hERG blocking. • The method was validated using two biological assays of functional hERG blocking. • As an example the anti-HCV candidate BMS-986094 has been shown to block hERG