xfcui / egGNN

Edge-Gated Graph Neural Network for Predicting Protein-Ligand Binding Affinities

Authors: Qihong Jiao, Zongzhao Qiu, Yuxiao Wang, Cheng Chen, Zhenghe Yang, Xuefeng Cui*
    - *: To whom correspondence should be addressed.
Contact: [e-mail]
Publish: https://ieeexplore.ieee.org/document/9669846

Usage

Clone this repository by:

git clone https://github.com/xfcui/egGNN.git

Install packages by:

pip install -r requirements.txt

Run:

./run_ligpro.py --ligand SMILES --protein **.pdb --gpu GPU_NUM