Search Results - "Shoichet, B K"

A Molecular Basis for Innovation in Drug Excipients by Irwin, JJ, Pottel, J, Zou, L, Wen, H, Zuk, S, Zhang, X, Sterling, T, Shoichet, BK, Lionberger, R, Giacomini, KM

“…Excipients are ubiquitous in drug formulation, ensuring that active ingredient drugs are properly released on dosing, retain their properties over time, and…”
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Flexible ligand docking using conformational ensembles by Lorber, David M., Shoichet, Brian K.

“…Molecular docking algorithms suggest possible structures for molecular complexes. They are used to model biological function and to discover potential ligands…”
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A Relationship Between Protein Stability and Protein Function by Shoichet, Brian K., Baase, Walter A., Kuroki, Ryota, Matthews, Brian W.

“…Enzymes are thought to use their ordered structures to facilitate catalysis. A corollary of this theory suggests that enzyme residues involved in function are…”
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Structures of Ceftazidime and Its Transition-State Analogue in Complex with AmpC β-Lactamase:  Implications for Resistance Mutations and Inhibitor Design by Powers, Rachel A, Caselli, Emilia, Focia, Pamela J, Prati, Fabio, Shoichet, Brian K

“…Third-generation cephalosporins are widely used β-lactam antibiotics that resist hydrolysis by β-lactamases. Recently, mutant β-lactamases that rapidly…”
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Structure-Based Enhancement of Boronic Acid-Based Inhibitors of AmpC β-Lactamase by Weston, G. Scott, Blázquez, Jesús, Baquero, Fernando, Shoichet, Brian K

“…The expression of β-lactamases is the most common form of bacterial resistance to β-lactam antibiotics. To combat these enzymes, agents that inhibit (e.g…”
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Protein docking and complementarity by Shoichet, B K, Kuntz, I D

“…Predicting the structures of protein-protein complexes is a difficult problem owing to the topographical and thermodynamic complexity of these structures. Past…”
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The complexed structure and antimicrobial activity of a non-β-lactam inhibitor of AmpC β-lactamase by POWERS, RACHEL A., BLÁZQUEZ, JESÚS, WESTON, G. SCOTT, MOROSINI, MARÍA-ISABEL, BAQUERO, FERNANDO, SHOICHET, BRIAN K.

“…β-Lactamases are the major resistance mechanism to β-lactam antibiotics and pose a growing threat to public health. Recently, bacteria have become resistant to…”
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Structure-Based Discovery of Inhibitors of Thymidylate Synthase by Shoichet, Brian K., Stroud, Robert M., Santi, Daniel V., Kuntz, Irwin D., Perry, Kathy M.

“…A molecular docking computer program (DOCK) was used to screen the Fine Chemical Directory, a database of commercially available compounds, for molecules that…”
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Inhibition of AmpC β-Lactamase through a Destabilizing Interaction in the Active Site by Trehan, Indi, Beadle, Beth M, Shoichet, Brian K

“…β-Lactamases hydrolyze β-lactam antibiotics, including penicillins and cephalosporins; these enzymes are the most widespread resistance mechanism to these…”
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Matching chemistry and shape in molecular docking by Shoichet, B K, Kuntz, I D

“…We have added a chemical filter to the ligand placement algorithm of the molecular docking program DOCK. DOCK places ligands in receptors using local shape…”
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Lead discovery using molecular docking by Shoichet, Brian K, McGovern, Susan L, Wei, Binqing, Irwin, John J

“…As the structures of more and more proteins and nucleic acids become available, molecular docking is increasingly considered for lead discovery. Recent studies…”
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Virtual Screening against Metalloenzymes for Inhibitors and Substrates by Irwin, John J, Raushel, Frank M, Shoichet, Brian K

“…Molecular docking uses the three-dimensional structure of a receptor to screen databases of small molecules for potential ligands, often based on energetic…”
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Functional analyses of AmpC β-lactamase through differential stability by BEADLE, BETH M., McGOVERN, SUSAN L., PATERA, ALEXANDRA, SHOICHET, BRIAN K.

“…Despite decades of intense study, the complementarity of β-lactams for β-lactamases and penicillin binding proteins is poorly understood. For most of these…”
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Ligand solvation in molecular docking by Shoichet, Brian K., Leach, Andrew R., Kuntz, Irwin D.

“…Solvation plays an important role in ligand‐protein association and has a strong impact on comparisons of binding energies for dissimilar molecules. When…”
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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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Structural Basis for Imipenem Inhibition of Class C β-Lactamases by BEADLE, Beth M, SHOICHET, Brian K

“…Classifications Services AAC Citing Articles Google Scholar PubMed Related Content Social Bookmarking CiteULike Delicious Digg Facebook Google+ Mendeley Reddit…”
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Structure-based Inhibitor Discovery against Adenylyl Cyclase Toxins from Pathogenic Bacteria That Cause Anthrax and Whooping Cough by Soelaiman, Sandriyana, Wei, Binqing Q., Bergson, Pamela, Lee, Young-Sam, Shen, Yuequan, Mrksich, Milan, Shoichet, Brian K., Tang, Wei-Jen

“…Edema factor (EF) and CyaA are adenylyl cyclase toxins secreted by pathogenic bacteria that cause anthrax and whooping cough, respectively. Using the structure…”
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Crystal Structures of Substrate and Inhibitor Complexes with AmpC β-Lactamase:  Possible Implications for Substrate-Assisted Catalysis by Patera, Alexandra, Blaszczak, Larry C, Shoichet, Brian K

“…Group I β-lactamases are major resistance determinants to β-lactam antibiotics. Despite intense study, the identity of the catalytic base, the direction of…”
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Structure-Based Molecular Design by Kuntz, Irwin D, Meng, Elaine C, Shoichet, Brian K

“…Creating molecules with specific properties has been a cherished goal of chemists for generations. Progress includes elegant strategies for natural product…”
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Partial Restoration of Activity to Lactobacillus casei Thymidylate Synthase following Inactivation by Domain Deletion by Schellenberger, U, Balaram, P, Francis, V. S. N. K, Shoichet, B. K, Santi, Daniel V

“…Thymidylate synthase (TS) from Lactobacillus casei has a 50 amino acid insert (residues 90-139) in the small domain that is found in only one other TS. A…”
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