ersilia-os / eos2re5

A platform for systematic ADME evaluation of drug molecules
GNU General Public License v3.0
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ADMETlab models for evaluation of drug candidates

A series of models for the systematic ADMET evaluation of drug candidate molecules. Models include blood-brain barrier penetration; inhibition and substrate affinity for CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP3A4, and pgp; F 20% and F 30% bioavailability; human intestinal absorption; Ames mutagenicity; skin sensitization; plasma protein binding; volume distribution; LD50 of acute toxicity; human hepatotoxicity; hERG blocking; clearance; half-life; Papp (caco-2 permeability); LogD distribution coefficient; and LogS solubility.

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Ersilia model URLs

Citation

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

License

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

About Us

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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