file list

• data_preprocess_multi_condi.py：Preprocessing operations were performed on the raw data from ChEMBL.

• model_train.py：Train the HNNDTA model

• model_test.py：Run the HNNDTA model on test dataset and get predicted DTA value from test dataset.

• predict_FDA.py: Run the HNNDTA model on FDA candidate drug dataset and rank all drug based on the DTA value.

run code

To train the HNNDTA model:

python model_train.py

To run the HNNDTA model on test dataset:

python model_test.py

requirement

dgl dglgo numpy pandas prettytable rdkit torch