Structural Computational Biology
DINC-Covid
DINC-Covid docks ligands to ensembles of Sars-Cov2 protein receptors.
Sars-Cov2 receptor ensembles
DINC-Covid predefines a set of receptor MD ensembles of SARS-Cov2 proteins including: Main Protease, RNA Dependent RNA Polymerase, Spike Protein and others.
Parallelized meta docking
DINC-Covid implements a parallelized meta docking algorithm that docks in parallel repicas of multiple replicas of the ligand into the receptor ensemble.
Making DINC-Covid accessible
To facilitate easy use of the DINC-Covid, we create a WebServer.
Further links
Check out our WebServer here: WebServer
Check out our Publication here: Publication
References
If you use DINC-Covid in your work, please cite the tool as shown:
S. Hall-Swan, D. Devaurs, M. M. Rigo, D. A. Antunes, L. E. Kavraki, and G. Zanatta, “DINC-COVID: A webserver for ensemble docking with flexible SARS-CoV-2 proteins,” Computers in Biology and Medicine, vol. 139, p. 104943, 2021.
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.
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.