🖋️ Citation

🖋️ Citation#

If you use moldrug in your research, please cite the following paper:

@article{leon2025moldrug,
  title = {Moldrug algorithm for an automated ligand binding site exploration by {3D} aware molecular enumerations},
  volume = {17},
  issn = {1758-2946},
  url = {https://doi.org/10.1186/s13321-025-01022-3},
  doi = {10.1186/s13321-025-01022-3},
  number = {85},
  journal = {Journal of Cheminformatics},
  author = {Martínez León, Alejandro and Ries, Benjamin and Hub, Jochen S. and Magarkar, Aniket},
  month = may,
  year = {2025},
}

You can also cite the specific moldrug version on zenodo