DrugTax takes SMILES inputs and classifies the molecule according to their taxonomy, organic or inorganic kingdom and their subclasses, using a 0/1 binary classification for each one. It generates a vector of 163 features including the taxonomy classification and other key information such as number of carbons, nitrogens… These vectors can be used for subsequent molecular representation in chemoinformatic pipelines.
eos24cidrugtaxCompoundSingleRepresentationDescriptorIntegerListIf 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 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.
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.
Help us achieve our mission!