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Protein docking and complementarity.
Shoichet BK, Kuntz ID. Shoichet BK, et al. J Mol Biol. 1991 Sep 5;221(1):327-46. doi: 10.1016/0022-2836(91)80222-g. J Mol Biol. 1991. PMID: 1920412
Decoys for docking.
Graves AP, Brenk R, Shoichet BK. Graves AP, et al. Among authors: shoichet bk. J Med Chem. 2005 Jun 2;48(11):3714-28. doi: 10.1021/jm0491187. J Med Chem. 2005. PMID: 15916423 Free PMC article.
Probing molecular docking in a charged model binding site.
Brenk R, Vetter SW, Boyce SE, Goodin DB, Shoichet BK. Brenk R, et al. Among authors: shoichet bk. J Mol Biol. 2006 Apr 14;357(5):1449-70. doi: 10.1016/j.jmb.2006.01.034. Epub 2006 Feb 2. J Mol Biol. 2006. PMID: 16490206 Free PMC article.
Predicting absolute ligand binding free energies to a simple model site.
Mobley DL, Graves AP, Chodera JD, McReynolds AC, Shoichet BK, Dill KA. Mobley DL, et al. Among authors: shoichet bk. J Mol Biol. 2007 Aug 24;371(4):1118-34. doi: 10.1016/j.jmb.2007.06.002. Epub 2007 Jun 8. J Mol Biol. 2007. PMID: 17599350 Free PMC article.
Exploiting ordered waters in molecular docking.
Huang N, Shoichet BK. Huang N, et al. Among authors: shoichet bk. J Med Chem. 2008 Aug 28;51(16):4862-5. doi: 10.1021/jm8006239. Epub 2008 Aug 5. J Med Chem. 2008. PMID: 18680357 Free PMC article.
276 results