README.md

Robust Protein-Ligand Interaction Modeling Integrating Physical Laws and Geometric Knowledge for Absolute Binding Free Energy Calculation

website: http://ai2physic.top

How to preprocess the protein and ligand data:

python ./SuScore/feats/extract_pocket_prody.py
python ./SuScore/feats/mol2radius.py

Use model to predict ABFE:

sh ./predict/run_suscore.sh

pretrain LumiScore:

python ./scripts/train_model.py

Semi-train LumiScore with fep+ dataset:

python ./scripts/semi_policy_train.py

train and test on PDE dataset:

python ./scripts/PDE_train.py