Search Results - "Shoichet, B.K"

A Common Mechanism Underlying Promiscuous Inhibitors from Virtual and High-Throughput Screening by McGovern, Susan L, Caselli, Emilia, Grigorieff, Nikolaus, Shoichet, Brian K

“…High-throughput and virtual screening are widely used to discover novel leads for drug design. On examination, many screening hits appear non-drug-like:  they…”
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Molecular docking programs successfully predict the binding of a β-lactamase inhibitory protein to TEM-1 β-lactamase by Strynadka, N.C.J, Eisenstein, M, Katchalski-Katzir, E, Shoichet, B.K, Kuntz, I.D, Abagyan, R, Totrov, M, Janin, J, Cherfils, J, Zimmerman, F, Olson, A, Duncan, B, Rao, M, Jackson, R, Sternberg, M, James, M.N.G

“…Crystallization of the 1:1 molecular complex between the beta-lactamase TEM-1 and the beta-lactamase inhibitory protein BLIP has provided an opportunity to put…”
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Inhibition of AmpC beta-lactamase through a destabilizing interaction in the active site by Trehan, I., Beadle, B.M., Shoichet, B.K.

“…{beta}-Lactamases hydrolyze {beta}-lactam antibiotics, including penicillins and cephalosporins; these enzymes are the most widespread resistance mechanism to…”
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Structures of ceftazidime and its transition-state analogue in complex with AmpC beta-lactamase: Implications for resistance mutations and inhibitor design by Powers, R.A., Caselli, E., Focia, P.J., Prati, F., Shoichet, B.K.

“…Third-generation cephalosporins are widely used {beta}-lactam antibiotics that resist hydrolysis by {beta}-lactamases. Recently, mutant {beta}-lactamases that…”
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Rescoring Docking Hit Lists for Model Cavity Sites: Predictions And Experimental Testing by Graves, A.P., Shivakumar, D.M., Boyce, S.E., Jacobson, M.P., Case, D.A., Shoichet, B.K.

“…Molecular docking computationally screens thousands to millions of organic molecules against protein structures, looking for those with complementary fits…”
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Stability for Function Trade-Offs in the Enolase Superfamily “Catalytic Module” by Nagatani, Ray A, Gonzalez, Ana, Shoichet, Brian K, Brinen, Linda S, Babbitt, Patricia C

“…Enzyme catalysis reflects a dynamic interplay between charged and polar active site residues that facilitate function, stabilize transition states, and…”
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Structure-based Design and In-Parallel Synthesis of Inhibitors of AmpC b-lactamase by Tondi, D., Powers, R.A., Negri, M.C., Caselli, M.C., Blazquez, J., Costi, M.P., Shoichet, B.K.

“…Group I {beta}-lactamases are a major cause of antibiotic resistance to {beta}-lactams such as penicillins and cephalosporins. These enzymes are only modestly…”
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Energetic, Structural, and Antimicrobial Analyses of [beta]-Lactam Side Chain Recognition by [beta]-Lactamases by Caselli, E., Powers, R.A., Blaszczak, L.C., Wu, C.Y.E., Prati, F., Shoichet, B.K.

“…Penicillins and cephalosporins are among the most widely used and successful antibiotics. The emergence of resistance to these {beta}-lactams, most often…”
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