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Pred‐hERG: A Novel web‐Accessible Computational Tool for Predicting Cardiac Toxicity

2015; Wiley; Volume: 34; Issue: 10 Linguagem: Inglês

10.1002/minf.201500040

1868-1751

Rodolpho C. Braga, Vinícius M. Alves, Meryck Felipe Brito da Silva, Eugene Muratov, Denis Fourches, Luciano M. Lião, Alexander Tropsha, Carolina Horta Andrade,

Receptor Mechanisms and Signaling

Abstract The blockage of the hERG K + channels is closely associated with lethal cardiac arrhythmia. The notorious ligand promiscuity of this channel earmarked hERG as one of the most important antitargets to be considered in early stages of drug development process. Herein we report on the development of an innovative and freely accessible web server for early identification of putative hERG blockers and non‐blockers in chemical libraries. We have collected the largest publicly available curated hERG dataset of 5,984 compounds. We succeed in developing robust and externally predictive binary ( CCR ≈0.8) and multiclass models (accuracy≈0.7). These models are available as a web‐service freely available for public at http://labmol.farmacia.ufg.br/predherg/. Three following outcomes are available for the users: prediction by binary model, prediction by multi‐class model, and the probability maps of atomic contribution. The Pred‐hERG will be continuously updated and upgraded as new information became available.