Ligand Docking Job trial 「№14330」 Details



Job ID14330
Job Nametrial
ProtocolLigand Docking
CPU hours used31.2

Submitted time2015-04-24 00:46
Start time2015-04-24 00:46
End time2015-04-24 01:14


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[Input json]
[Output json]

Please cite the following article when referring to results from our ROSIE server:

  1. Deluca, S., Khar, K., Meiler, J. (2015). Fully Flexible Docking of Medium Sized Ligand Libraries with RosettaLigand. PLoS ONE 10(7): e0132508. doi:10.1371/journal.pone.0132508

  2. Combs, S. A., Deluca, S. L., DeLuca, S. H., Lemmon, G. H., Nannemann, D. P., Nguyen, E. D., et al. (2013). Small-molecule ligand docking into comparative models with Rosetta. Nature Protocols, 8(7), 1277–1298. doi:10.1038/nprot.2013.074

  3. BCL conformer generation: Kothiwale, S., Mendenhall, J.L., Meiler, J. (2015) BCL::Conf: small molecule conformational sampling using a knowledge based rotamer library. J. Cheminform., 7, 47. doi:10.1186/s13321-015-0095-1

  4. Lyskov S, Chou FC, Conchúir SÓ, Der BS, Drew K, Kuroda D, Xu J, Weitzner BD, Renfrew PD, Sripakdeevong P, Borgo B, Havranek JJ, Kuhlman B, Kortemme T, Bonneau R, Gray JJ, Das R., "Serverification of Molecular Modeling Applications: The Rosetta Online Server That Includes Everyone (ROSIE)". PLoS One. 2013 May 22;8(5):e63906. doi: 10.1371/journal.pone.0063906. Print 2013. Link

Modeling tools developed by the Meiler Lab at Vanderbilt University. The Rosie implementation was developed by Samuel DeLuca, Rocco Moretti and Sergey Lyskov.