REFERNCES

  • Cohen ML: Changing patterns of infectious disease. Nature 2000, 406:762-767.

  • Livermore DM: Bacterial resistance: origins, epidemiology and impact. Clin Infect Dis 2003, 36:S11-23.

  • McGowan JE Jr: Economic impact of antimicrobial resistance. Emerg Infect Dis 2001, 7:286-92.

  • Hutton CA, Perugini MA, Gerrard JA: Inhibition of lysine biosynthesis: an evolving antibiotic strategy. Mol BioSyst 2007, 3:458-465.

  • Cox RJ, Sutherland A, Vederas JC: Bacterial diaminopimelate metabolism as a target for antibiotic design. Bioorg Med Chem 2000, 8:843-871.

  • Burgess BR, Dob Purification, crystallization and preliminary X-ray diffraction studies to near-atomic resolution of dihydrodipicolinate synthase from methicillin-resistant Staphylococcus aureus. Acta Crystallogr Sect F Struct Biol Cryst Commun 2008, 64:659-61.

  • Pearce FG, Perugini MA, McKerchar HJ, Gerrard JA: Dihydrodipicolinate synthase from Thermotoga maritima. Biochem J 2006, 400:359-66.

  • Cremer J, Eggeling L, Sahm H: Cloning the dapA dapB cluster of the lysine-secreting bacterium Corynebacterium glutamicum. Mol Gen Genet 1990, 229:478-480.

  • Mirwaldt C, Korndorfer I, Huber R: The crystal structure of dihydrodipicolinate synthase from Escherichia coli at 2.5 A0 resolution. J Mol Biol 1995, 246:227-239.

  • Laber B, Gomis-Rüth FX, Romão MJ, Huber R: Escherichia coli dihydrodipicolinate synthase. Identification of the active site and crystallization. Biochem J 1992, 288:691-695.

  • Kefala G, Evans GL, Griffin MD, Devenish SR, Pearce FG, Perugini MA, Gerrard JA, Weiss MS, Dobson RC: Crystal structure and kinetic study of dihydrodipicolinate synthase from Mycobacterium tuberculosis. Biochem J 2008, 411:351-60.

  • Blickling S, Renner C, Laber B, Pohlenz H, Holak T, Huber R: Reaction mechanism of Escherichia coli dihydrodipicolinate synthase investigated by X-ray crystallography and NMR spectroscopy. Biochem J 1997, 36:24-33.

  • Dobson RCJ, Griffin MD, Jameson GB, Gerrard JA: The crystal structures of native and (S)-lysine-bound dihydrodipicolinate synthase from Escherichia coli with improved resolution show new features of biological significance. Acta Cryst 2005, 61:1116-1124.

  • Blagova E, Levdikov V, Milioti N, Fogg MJ, Kalliomaa AK, Brannigan JA, Wilson KS, Wilkinson AJ: Crystal structure of dihydrodipicolinate synthase (BA3935) from Bacillus anthracis at 1.94 A0 resolution. Proteins 2006, 62:297-301.

  • Karsten WE: Dihydrodipicolinate Synthase from Escherichia coli: pH dependent changes in the kinetic mechanism and kinetic mechanism of allosteric inhibition by L-Lysine. Biochem J 1997, 36:1730-1739.

  • Turner JJ, Gerrard JA, Hutton CA: Heterocyclic inhibitors of dihydrodipicolinate synthase are not competitive. Bioorg Med Chem 2005, 13:2133-40.

  • Turner JJ, Healy JP, Dobson RC, Gerrard JA, Hutton CA: Two new irreversible inhibitors of dihydrodipicolinate synthase: diethyl (E, E)-4-oxo-2,5-heptadienedioate and diethyl (E)-4-oxo-2-heptenedioate. Bioorg Med Chem Lett 2005, 15:995-8.

  • Boughton BA, Dobson RC, Gerrard JA, Hutton CA.: Conformationally constrained diketopimelic acid analogues as inhibitors of dihydrodipicolinate synthase. Bioorg Med Chem Lett 2008, 18:480-3.

  • Schneider G, Fechner U: Computer-based de novo design of drug-like molecules. Nat Rev Drug Discov 2005, 8:649-663.

  • Buolamwini JK, Assefa H: CoMFA and CoMSIA 3D QSAR and docking studies on conformationally-restrained cinnamoyl HIV-1 integrase inhibitors: Exploration of a binding bode at the active Site. J Med Chem 2002, 45:841-852.

  • Lyne PD: Structure-based virtual screening: an overview. Drug Discov Today 2002, 7:1047-1055.

  • Muegge I, Oloff S: Advances in virtual screening. Drug Discov Today 2006, 3:405-411.

  • Willet P: Similarity-based virtual screening using 2D fingerprints. Drug Discov Today 2006, 11:1046-1053.

  • Golbraikh A, Tropsha A: Beware of q2! J Mol Graph Model 2002, 20:269-276.

  • Tropsha A, Gramatica P, Gombar V: The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models. Quant Struct Act Relat Comb Sci 2003, 22:69-77.

  • Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, Belew RK, Olson AJ: Automated docking using a Lamarckian Genetic algorithm and empirical binding free energy function. J Computational Chemistry 1998, 19:1639-1662.

  • Jurs PC: Computer Software Applications in Chemistry. 2nd edition. John Wiley and Sons, New York; 1996.

  • Joachims T: Making large-scale SVM learning particle. MIT Press, Cambridge, MA and London; 1999.

  • Warmuth MK, Liao J, Ratsch G, Mathieson M, Putta S, Lemmen C: Active Learning with Support Vector Machines in the drug discovery process. Chem Inf Comput Sci 2003, 43:667-673.

  • Oloff S, Mailman RB, Tropsha A: Application of validated QSAR models of D1 dopaminergic antagonists for database mining. Med Chem 2005, 48:7322-7332.

  • Niu B, Lu WC, Yang SS, Cai YD, Li GZ: Support vector machine for SAR/QSAR of phenethyl-amines. Acta Pharmacol Sin 2007, 28:1075-86.

  • Han LY, Ma XH, Lin HH, Jia J, Zhu F, Xue Y, Li ZR, Cao ZW, Ji ZL, Chen YZ: A support vector machines approach for virtual screening of active compounds of single and multiple mechanisms from large libraries at an improved hit-rate and enrichment factor. J Mol Graph Model 2008, 26:1276-86.

  • Ashek A, Cho SJ: A combined approach of docking and 3D QSAR study of beta-ketoacyl-acyl carrier protein synthase III (FabH) inhibitors. Bioorg Med Chem 2006, 14:1474-82.

  • Kim HJ, Chae CH, Yi KY, Park KL, Yoo SE: Computational studies of COX-2 inhibitors: 3D-QSAR and docking. Bioorg Med Chem 2004, 12:1629-41.

  • Doble M, Karthikeyan S, Padmaswar PA, Akamanchi KG: QSAR studies of paeonol analogues for inhibition of platelet aggregation. Bioorg Med Chem 2005, 13:5996-6001.

  • Daszykowski M, Stanimirova I, Walczak B, Daeyaert F, de Jonge MR, Heeres J, Koymans LM, Lewi PJ, Vinkers HM, Janssen PA, Massart DL: Improving QSAR models for the biological activity of HIV Reverse Transcriptase inhibitors: Aspects of outlier detection and uninformative variable elemination. Talanta 2005, 68:54-60.