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Molecular docking and ligand specificity in fragment-based inhibitor discovery.
Chen Y, Shoichet BK. Chen Y, et al. Among authors: shoichet bk. Nat Chem Biol. 2009 May;5(5):358-64. doi: 10.1038/nchembio.155. Epub 2009 Mar 22. Nat Chem Biol. 2009. PMID: 19305397 Free PMC article.
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
Matching chemistry and shape in molecular docking.
Shoichet BK, Kuntz ID. Shoichet BK, et al. Protein Eng. 1993 Sep;6(7):723-32. doi: 10.1093/protein/6.7.723. Protein Eng. 1993. PMID: 7504257
Structure-based discovery of inhibitors of thymidylate synthase.
Shoichet BK, Stroud RM, Santi DV, Kuntz ID, Perry KM. Shoichet BK, et al. Science. 1993 Mar 5;259(5100):1445-50. doi: 10.1126/science.8451640. Science. 1993. PMID: 8451640
Molecular docking programs successfully predict the binding of a beta-lactamase inhibitory protein to TEM-1 beta-lactamase.
Strynadka NC, Eisenstein M, Katchalski-Katzir E, Shoichet BK, Kuntz ID, Abagyan R, Totrov M, Janin J, Cherfils J, Zimmerman F, Olson A, Duncan B, Rao M, Jackson R, Sternberg M, James MN. Strynadka NC, et al. Among authors: shoichet bk. Nat Struct Biol. 1996 Mar;3(3):233-9. doi: 10.1038/nsb0396-233. Nat Struct Biol. 1996. PMID: 8605624
Flexible ligand docking using conformational ensembles.
Lorber DM, Shoichet BK. Lorber DM, et al. Among authors: shoichet bk. Protein Sci. 1998 Apr;7(4):938-50. doi: 10.1002/pro.5560070411. Protein Sci. 1998. PMID: 9568900 Free PMC article.
Structure-based enhancement of boronic acid-based inhibitors of AmpC beta-lactamase.
Weston GS, Blázquez J, Baquero F, Shoichet BK. Weston GS, et al. Among authors: shoichet bk. J Med Chem. 1998 Nov 5;41(23):4577-86. doi: 10.1021/jm980343w. J Med Chem. 1998. PMID: 9804697
Structure-based design of inhibitors specific for bacterial thymidylate synthase.
Stout TJ, Tondi D, Rinaldi M, Barlocco D, Pecorari P, Santi DV, Kuntz ID, Stroud RM, Shoichet BK, Costi MP. Stout TJ, et al. Among authors: shoichet bk. Biochemistry. 1999 Feb 2;38(5):1607-17. doi: 10.1021/bi9815896. Biochemistry. 1999. PMID: 9931028
Structure-based discovery and in-parallel optimization of novel competitive inhibitors of thymidylate synthase.
Tondi D, Slomczynska U, Costi MP, Watterson DM, Ghelli S, Shoichet BK. Tondi D, et al. Among authors: shoichet bk. Chem Biol. 1999 May;6(5):319-31. doi: 10.1016/S1074-5521(99)80077-5. Chem Biol. 1999. PMID: 10322126
Ligand solvation in molecular docking.
Shoichet BK, Leach AR, Kuntz ID. Shoichet BK, et al. Proteins. 1999 Jan 1;34(1):4-16. doi: 10.1002/(sici)1097-0134(19990101)34:1<4::aid-prot2>3.0.co;2-6. Proteins. 1999. PMID: 10336382
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