AttentionMGT-DTA

AttentionMGT-DTA: A multi-modal drug-target affinity prediction using graph transformer and attention mechanism

Requirements:

• python 3.9
• cudatoolkit 11.3.1
• pytorch 1.10.0
• rdkit 2022.03.5
• networkx 2.8.4
• dgl 0.9.1
• deepchem 2.6.1
• mdanalysis 2.3.0
• scipy 1.9.1

How to run

AttentionMGT-DTA

1. Run protein_process.py to generate the preprocessed protein data.
2. Run compound_process.py to generate the preprocessed compound data.
3. Run train_DTA.py to train and test the model.