Structural Computational Biology
DINC-Ensemble
DINC-Ensemble docks large ligands incrementally to an ensemble of protein receptors.
Docking to receptor ensembles
DINC-Ensemble implements the ensemble docking paradigm by docking ligands in parallel to multiple receptor conformations.
Docking large ligands
DINC-Ensemble implements an incremental approach for docking large ligands.
Making DINC-Ensemble accessible
To facilitate easy use of the DINC-Ensemble, we create a WebServer and a python package for DINC-Ensemble.
References
If you use DINC-Ensemble in your work, please cite the tool as shown:
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.
D. A. Antunes, M. Moll, D. Devaurs, K. R. Jackson, G. Lizée, and L. E. Kavraki, “DINC 2.0: a new protein-peptide docking webserver using an incremental approach”, Cancer Research, vol. 77, no. 21, pp. e55–57, 2017.
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.
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.