Fig. 5
From: CardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability
CardioGenAI framework applied to pimozide, an FDA-approved antipsychotic drug that has an experimental hERG pIC50 value of 8.520 (predicted: 7.629), and is reported to cause hERG channel blockade-induced QT interval prolongation and arrhythmias. CardioGenAI proposes 100 molecules, and among them is fluspirilene, a compound that belongs to the same class of drugs as pimozide but exhibits over 700-fold weaker binding to hERG (experimental pIC50 value is 5.638)