Dataset

The dataset mentioned in [2] and [3] is available for download. If you use this dataset in your work, please cite [3].

References

If you use DINC-COVID in your work, please cite [1]

The underlying methods of DINC are presented in greater details in [2]

To learn more about the challenges of protein flexibility in molecular docking, please read [4].


  1. S. Hall-Swan, D.A. Antunes, D. Devaurs, M.M. Rigo, L.E. Kavraki, G. Zanatta, “DINC-COVID: A webserver for ensemble docking with flexible SARS-CoV-2 proteins," bioRxiv, 2021.

  2. D. Devaurs, D.A. Antunes, S. Hall-Swan, N. Mitchell, M. Moll, G. Lizée, and L. E. Kavraki, “Using parallelized incremental meta-docking can solve the conformational sampling issue when docking large ligands to proteins," BMC Molecular and Cell Biology, vol. 20, no. 1, p. 42, 2019.

  3. A. Dhanik, J. McMurray, and L. E. Kavraki, “DINC: A new AutoDock-based protocol for docking large ligands,” BMC Structural Biology, vol. 13, no. Suppl 1, p. S11, 2013.

  4. D. A. Antunes, D. Devaurs, and L. E. Kavraki, “Understanding the challenges of protein flexibility in drug design,” Expert Opinion on Drug Discovery, vol. 10, no. 12, pp. 1301–1313, 2015.