ersilia-os / eos2b6f

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Microstate pKa values

This model employs transfer learning with graph neural networks in order to predict micro-state pKa values of small molecules. The model enumerates the molecule's protonation states and predicts its pKa values. It was trained in two phases, first, using a large ChEMBL dataset and then fine-tuning the model for a small training set of molecules with available pKa values. The model in this repository is the pkasolver-light, which does not require an Epik license and is limited to monoprotic molecules.

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If you use this model, please cite the original authors of the model and the Ersilia Model Hub.

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This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a MIT license.

Notice: Ersilia grants access to these models 'as is' provided by the original authors, please refer to the original code repository and/or publication if you use the model in your research.

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The Ersilia Open Source Initiative is a Non Profit Organization (1192266) with the mission is to equip labs, universities and clinics in LMIC with AI/ML tools for infectious disease research.

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