Code for under review paper "Improving Drug-Target Affinity Prediction via Fusion Features and Knowledge Distillation"
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Download
pdbbind_v2016_general-set-except-refined.tar.gz
pdbbind_v2016_refined.tar.gz
PDBbind_v2020_other_PL.tar.gz
PDBbind_v2020_refined.tar.gz
fromhttp://www.pdbbind.org.cn/download.php
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Run
python3 fix_sdf.py
to fix wrong molecular structures. -
Run
python3 extract_pocket.py
to extract protein pocket. -
Run
python3 preprocessing.py
to generate the training data.
python3 train.py
python3 test.py
Coming soon.
python3 test_sample.py --pocket=pocket.pdb --ligand=ligand.sdf