Category:Papers

How to cite the work of this site.

ZINC

To cite ZINC, please reference: Irwin, Sterling, Mysinger, Bolstad and Coleman, J. Chem. Inf. Model. 2012, accepted for publication. | DOI: 10.1021/ci3001277 To cite the original ZINC paper, please reference: Irwin and Shoichet, J. Chem. Inf. Model. 2005;45(1):177-82 PDF, DOI. We thank NIGMS for financial support (GM71896).

DOCK 6

Lang PT, Brozell SR, Mukherjee S, Pettersen EF, Meng EC, Thomas V, Rizzo RC, Case DA, James TL, Kuntz ID. DOCK 6: combining techniques to model RNA-small molecule complexes. RNA. 2009 Jun;15(6):1219-30. Epub 2009 Apr 15.

DOCK 3.6

Lorber DM, Shoichet BK., Hierarchical docking of databases of multiple ligand conformations. Curr Top Med Chem. 2005;5(8):739-49.

and

Lorber DM, Shoichet BK., Flexible ligand docking using conformational ensembles. Protein Sci. 1998 Apr;7(4):938-50.

Other classic citations of work used at this site.

DOCK 3.7

To cite DOCK3.7 paper, please use Coleman, Carchia, Sterling, Irwin & Shoichet, PLOS ONE 2013.

AMSOL

Omega

Molinspiration

Please cite Molinspiration.com. If anyone knows of a publication, please let us know.

Corina