Generative Enzyme Design Guided by Functionally Important Sites and Small-Molecule Substrates

Model Architecture

Usage

1. Clone the Repository

2. Set up the Conda Environment

3. Prepare Input Data

4. Edit infer.sh for Your Task

5. Run Inference

Outputs

1. protein.txt refers to the designed protein sequence
2. src.seq.txt refers to the ground truth sequences
3. pdb.txt refers to the target PDB ID and the corresponding chain
4. pred_pdbs refers to the directory of designed pdbs
5. tgt_pdbs refers to the directory of target pdbs

Citation

@inproceedings{songgenerative,
  title={Generative Enzyme Design Guided by Functionally Important Sites and Small-Molecule Substrates},
  author={Song, Zhenqiao and Zhao, Yunlong and Shi, Wenxian and Jin, Wengong and Yang, Yang and Li, Lei},
  booktitle={Forty-first International Conference on Machine Learning}
}