Monte Carlo method for predicting of cardiac toxicity: hERG blocker compounds

Marco Gobbi, Marten Beeg, Mariya A. Toropova, Andrey A. Toropov, Mario Salmona

Research output: Contribution to journalArticle

Abstract

The estimation of the cardiotoxicity of compounds is an important task for the drug discovery as well as for the risk assessment in ecological aspect. The experimental estimation of the above endpoint is complex and expensive. Hence, the theoretical computational methods are very attractive alternative of the direct experiment. A model for cardiac toxicity of 400 hERG blocker compounds (pIC50) is built up using the Monte Carlo method. Three different splits into the visible training set (in fact, the training set plus the calibration set) and invisible validation sets examined. The predictive potential is very good for all examined splits. The statistical characteristics for the external validation set are (i) the coefficient of determination r2 = (0.90-0.93); and (ii) root-mean squared error s = (0.30-0.40).

Original languageEnglish
Pages (from-to)42-46
Number of pages5
JournalToxicology Letters
Volume250-251
DOIs
Publication statusPublished - May 27 2016

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Keywords

  • Cardiac toxicity
  • CORAL software
  • Monte Carlo method
  • OECD principles
  • QSAR

ASJC Scopus subject areas

  • Toxicology

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