Virtual screening against metalloenzymes for inhibitors and substrates.
暂无分享,去创建一个
[1] K. Merz,et al. A quantum mechanics-based scoring function: study of zinc ion-mediated ligand binding. , 2004, Journal of the American Chemical Society.
[2] R. Bradshaw,et al. Methionine aminopeptidases and angiogenesis. , 2002, Essays in biochemistry.
[3] F. Raushel,et al. Purification and properties of the phosphotriesterase from Pseudomonas diminuta. , 1989, The Journal of biological chemistry.
[4] P. Fitzgerald,et al. Unanticipated inhibition of the metallo-beta-lactamase from Bacteroides fragilis by 4-morpholineethanesulfonic acid (MES): a crystallographic study at 1.85-A resolution. , 1998, Biochemistry.
[5] J. Koehn,et al. N-Alkyl Urea Hydroxamic Acids as a New Class of Peptide Deformylase Inhibitors with Antibacterial Activity , 2002, Antimicrobial Agents and Chemotherapy.
[6] G. Rosenberg,et al. Tissue Inhibitor of Metalloproteinase-3 is Associated with Neuronal Death in Reperfusion Injury , 2002, Journal of cerebral blood flow and metabolism : official journal of the International Society of Cerebral Blood Flow and Metabolism.
[7] Brian K Shoichet,et al. Protein–protein docking with multiple residue conformations and residue substitutions , 2002, Protein science : a publication of the Protein Society.
[8] G C Roberts,et al. Thiomandelic acid, a broad spectrum inhibitor of zinc beta-lactamases: kinetic and spectroscopic studies. , 2001, The Journal of biological chemistry.
[9] Magali Mathieu,et al. The crystal structures of four peptide deformylases bound to the antibiotic actinonin reveal two distinct types: a platform for the structure-based design of antibacterial agents. , 2002, Journal of molecular biology.
[10] Richard H. Henchman,et al. From model complexes to metalloprotein inhibition: a synergistic approach to structure-based drug discovery. , 2003, Angewandte Chemie.
[11] B. Shoichet,et al. A specific mechanism of nonspecific inhibition. , 2003, Journal of medicinal chemistry.
[12] D. Vanderwall,et al. Antibiotic sensitization using biphenyl tetrazoles as potent inhibitors of Bacteroides fragilis metallo-beta-lactamase. , 1998, Chemistry & biology.
[13] B. Shoichet,et al. Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes. , 2003, Journal of medicinal chemistry.
[14] S H Kaufmann,et al. Successful virtual screening of a chemical database for farnesyltransferase inhibitor leads. , 2000, Journal of medicinal chemistry.
[15] Christopher W Murray,et al. Fragment-based lead discovery using X-ray crystallography. , 2005, Journal of medicinal chemistry.
[16] P. Rajagopalan,et al. Structural basis for the design of antibiotics targeting peptide deformylase. , 1999, Biochemistry.
[17] F. Winkler,et al. Structure of human neutral endopeptidase (Neprilysin) complexed with phosphoramidon. , 2000, Journal of molecular biology.
[18] F. Young. Biochemistry , 1955, The Indian Medical Gazette.
[19] Brian K. Shoichet,et al. Molecular docking using shape descriptors , 1992 .
[20] I. Kuntz,et al. Automated docking with grid‐based energy evaluation , 1992 .
[21] D. Payne,et al. Inhibition of metallo-beta-lactamases by a series of mercaptoacetic acid thiol ester derivatives , 1997, Antimicrobial agents and chemotherapy.
[22] S. Swaminathan,et al. A novel mechanism for Clostridium botulinum neurotoxin inhibition. , 2002, Biochemistry.
[23] Oonagh Dowling,et al. Mutation of the matrix metalloproteinase 2 gene (MMP2) causes a multicentric osteolysis and arthritis syndrome , 2001, Nature Genetics.
[24] P. Calí,et al. Isoxazole-3-hydroxamic acid derivatives as peptide deformylase inhibitors and potential antibacterial agents. , 2004, Bioorganic & medicinal chemistry letters.
[25] A. Bendele,et al. Induction of osteoarthritis in the rat by surgical tear of the meniscus: Inhibition of joint damage by a matrix metalloproteinase inhibitor. , 2002, Osteoarthritis and cartilage.
[26] W. Haynes,et al. Xanthine Oxidase Inhibition Reverses Endothelial Dysfunction in Heavy Smokers , 2003, Circulation.
[27] J. Irwin,et al. ZINC ? A Free Database of Commercially Available Compounds for Virtual Screening. , 2005 .
[28] Ingo Muegge,et al. Evaluation of docking/scoring approaches: A comparative study based on MMP3 inhibitors , 2000, J. Comput. Aided Mol. Des..
[29] R. Ambler,et al. The structure of beta-lactamases. , 1980, Philosophical transactions of the Royal Society of London. Series B, Biological sciences.
[30] G. Cornaglia,et al. Appearance of IMP-1 metallo-beta-lactamase in Europe. , 1999, Lancet.
[31] Martin J. Field,et al. Parametrization of a force field for metals complexed to biomacromolecules: applications to Fe(II), Cu(II) and Pb(II) , 2002, J. Comput. Aided Mol. Des..
[32] C. Perry,et al. Brinzolamide : a review of its use in the management of primary open-angle glaucoma and ocular hypertension. , 2003, Drugs & aging.
[33] J M Blaney,et al. A geometric approach to macromolecule-ligand interactions. , 1982, Journal of molecular biology.
[34] F. Raushel,et al. High resolution X-ray structures of different metal-substituted forms of phosphotriesterase from Pseudomonas diminuta. , 2001, Biochemistry.
[35] B. Shoichet,et al. Flexible ligand docking using conformational ensembles , 1998, Protein science : a publication of the Protein Society.
[36] P. Giral,et al. Matrix metalloproteinases, inflammation and atherosclerosis: therapeutic perspectives , 2004, Clinical chemistry and laboratory medicine.
[37] D. Rice,et al. Antibiotic Activity and Characterization of BB-3497, a Novel Peptide Deformylase Inhibitor , 2001, Antimicrobial Agents and Chemotherapy.
[38] D. Christianson,et al. Design of amino acid sulfonamides as transition-state analogue inhibitors of arginase. , 2003, Journal of the American Chemical Society.
[39] D. Christianson,et al. Design of Amino Acid Aldehydes as Transition-state Analogue Inhibitors of Arginase , 2003 .
[40] V. E. Lewis,et al. Structure-activity relationships in the hydrolysis of substrates by the phosphotriesterase from Pseudomonas diminuta. , 1989, Biochemistry.
[41] A. Mai,et al. 3-(4-Aroyl-1-methyl-1H-pyrrol-2-yl)-N-hydroxy-2-propenamides as a new class of synthetic histone deacetylase inhibitors. 3. Discovery of novel lead compounds through structure-based drug design and docking studies. , 2004, Journal of medicinal chemistry.
[42] Martin Stahl,et al. Modifications of the scoring function in FlexX for virtual screening applications , 2000 .
[43] Daniel A. Gschwend,et al. Orientational sampling and rigid‐body minimization in molecular docking , 1993, Proteins.
[44] Brian K Shoichet,et al. Testing a flexible-receptor docking algorithm in a model binding site. , 2004, Journal of molecular biology.
[45] Xin Hu,et al. Docking studies of matrix metalloproteinase inhibitors: zinc parameter optimization to improve the binding free energy prediction. , 2003, Journal of molecular graphics & modelling.
[46] Donald G. Truhlar,et al. New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions , 1998 .
[47] Yuan-Ping Pang,et al. Successful virtual screening of a chemical database for farnesyltransferase inhibitor leads. , 2000, Journal of medicinal chemistry.
[48] Kenneth M. Merz,et al. Force Field Design for Metalloproteins , 1991 .
[49] S. Balaz,et al. A practical approach to docking of zinc metalloproteinase inhibitors. , 2004, Journal of molecular graphics & modelling.
[50] V S Patel,et al. Development of new carboxylic acid-based MMP inhibitors derived from functionalized propargylglycines. , 2001, Journal of medicinal chemistry.
[51] F. Medeiros,et al. Medical backgrounders: glaucoma. , 2002, Drugs of today.
[52] M Karplus,et al. Zinc binding in proteins and solution: A simple but accurate nonbonded representation , 1995, Proteins.
[53] J. Madura,et al. Docking of sulfonamides to carbonic anhydrase II and IV. , 2000, Journal of molecular graphics & modelling.
[54] J. Starrett,et al. Inhibition of disease progression by a novel retinoid antagonist in animal models of arthritis. , 2003, The Journal of rheumatology.
[55] W. Figg,et al. TNP-470: an angiogenesis inhibitor in clinical development for cancer , 2000, Expert opinion on investigational drugs.
[56] B. Honig,et al. Calculation of electrostatic potentials in an enzyme active site , 1987, Nature.
[57] B. Matthews,et al. A model binding site for testing scoring functions in molecular docking. , 2002, Journal of molecular biology.
[58] T. Cierpicki,et al. The most potent organophosphorus inhibitors of leucine aminopeptidase. Structure-based design, chemistry, and activity. , 2003, Journal of medicinal chemistry.
[59] W. Kabsch,et al. Structure of Peptide Deformylase and Identification of the Substrate Binding Site* , 1998, The Journal of Biological Chemistry.
[60] N. Woodford,et al. Carbapenemases: a problem in waiting? , 2000, Current opinion in microbiology.
[61] B. Shoichet,et al. A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening. , 2002, Journal of medicinal chemistry.
[62] J. T. Metz,et al. Ligand efficiency indices as guideposts for drug discovery. , 2005, Drug discovery today.
[63] C. Enroth,et al. Crystal structures of bovine milk xanthine dehydrogenase and xanthine oxidase: structure-based mechanism of conversion. , 2000, Proceedings of the National Academy of Sciences of the United States of America.
[64] H. Matter,et al. Tetrahydroisoquinoline-3-carboxylate based matrix-metalloproteinase inhibitors: design, synthesis and structure-activity relationship. , 2002, Bioorganic & medicinal chemistry.
[65] M. Totrov,et al. A novel class of inhibitors of peptide deformylase discovered through high-throughput screening and virtual ligand screening. , 2004, Journal of medicinal chemistry.
[66] J J Baldwin,et al. Positions of His‐64 and a bound water in human carbonic anhydrase II upon binding three structurally related inhibitors , 1994, Protein science : a publication of the Protein Society.