Small molecules are metabolized by the liver in what is known as phase I and phase II reactions. Those can lead to reduced drug efficacy and generation of toxic metabolites, causing serious side effects. This model predicts the human metabolites of small molecules using a molecular transformer pr-trained on general chemical reactions and fine tuned to human metabolism. It provides up to 10 metabolites for each input molecule.
eos935dmeta-transCompoundSingleGenerativeCompoundStringListIf you use this model, please cite the original authors of the model and the Ersilia Model Hub.
This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a BSD-3.0 license.
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