Prediction-of-Drug-Toxicity

You can download the dataset in https://cactus.nci.nih.gov/download/acute-toxicity-db/
You can download the pretrained mol2vec model in https://github.com/samoturk/mol2vec/tree/master/mol2vec

If you have unseen drug data, see Toxicity_prediction with unseen data.ipynb

The trained model used https://cactus.nci.nih.gov/download/acute-toxicity-db/ data

The model was conducted through multi-task learning on 59 end points using Avalon fingerprint and mol2vec embedding data as input

Generating_Avalon_fp.ipynb

SMILES to Avalon fingerprint

Generating_Mol2vec_embedding_vectors.ipynb

SMILES to mol2vec embedding vector
You should download the pretrained mol2vec model

LD50 prediction of DeepAffinity data.ipynb

Prediction of toxicity for DeepAffinity drug data with pretrained model

LD50 prediction of FDA dataset.ipynb

Prediction of toxicity for FDA drug data with pretrained model

Toxicity_prediction with unseen data.ipynb

If you have unseen drug data, you can predict with this code.