BayeshERG is a predictor of small molecule-induced blockade of the hERG ion channel. To increase its predictive power, the authors pretrained a bayesian graph neural network with 300,000 molecules as a transfer learning exercise. The pretraining set was obtained from Du et al, 2015, and the fine tuning dataset is a collection of 14,322 molecules from public databases (8488 positives and 5834 negatives). The model was validated on external datasets and experimentally, from 12 selected compounds (>0.95 probability) one candidate showed strong hERG inhibition (IC 50 < 1 μM) and three moderate (1 μM < IC 50 < 10 μM) in a patch-clamp in vitro assay.
eos4tccbayeshergCompoundSingleClassificationProbabilityFloatSingleIf you use this model, please cite the original authors of the model and the Ersilia Model Hub.
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