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Deconstructing fragment-based inhibitor discovery.
Babaoglu K, Shoichet BK. Babaoglu K, et al. Among authors: shoichet bk. Nat Chem Biol. 2006 Dec;2(12):720-3. doi: 10.1038/nchembio831. Epub 2006 Oct 29. Nat Chem Biol. 2006. PMID: 17072304
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
Lead discovery using molecular docking.
Shoichet BK, McGovern SL, Wei B, Irwin JJ. Shoichet BK, et al. Curr Opin Chem Biol. 2002 Aug;6(4):439-46. doi: 10.1016/s1367-5931(02)00339-3. Curr Opin Chem Biol. 2002. PMID: 12133718 Review.
Nanomolar inhibitors of AmpC beta-lactamase.
Morandi F, Caselli E, Morandi S, Focia PJ, Blázquez J, Shoichet BK, Prati F. Morandi F, et al. Among authors: shoichet bk. J Am Chem Soc. 2003 Jan 22;125(3):685-95. doi: 10.1021/ja0288338. J Am Chem Soc. 2003. PMID: 12526668
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