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. Niu B, Lu WC, Yang SS, Cai YD, Li GZ: Support vector machine for SAR/QSAR of phenethyl-amines.
Oloff S, Mailman RB, Tropsha A: Application of validated QSAR models of D1 dopaminergic antagonists for database mining. Warmuth MK, Liao J, Ratsch G, Mathieson M, Putta S, Lemmen C: Active Learning with Support Vector Machines in the drug discovery process. MIT Press, Cambridge, MA and London 1999. Joachims T: Making large-scale SVM learning particle.
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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.
Quant Struct Act Relat Comb Sci 2003, 22 :69-77. Tropsha A, Gramatica P, Gombar V: The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models. Golbraikh A, Tropsha A: Beware of q2! J Mol Graph Model 2002, 20 :269-276. Willet P: Similarity-based virtual screening using 2D fingerprints. Muegge I, Oloff S: Advances in virtual screening. Lyne PD: Structure-based virtual screening: an overview. Nat Rev Drug Discov 2005, 8 :649-663.īuolamwini 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. Schneider G, Fechner U: Computer-based de novo design of drug-like molecules. Bioorg Med Chem Lett 2005, 15 :995-8.īoughton BA, Dobson RC, Gerrard JA, Hutton CA.: Conformationally constrained diketopimelic acid analogues as inhibitors of dihydrodipicolinate synthase. 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. Turner JJ, Gerrard JA, Hutton CA: Heterocyclic inhibitors of dihydrodipicolinate synthase are not competitive. Karsten WE: Dihydrodipicolinate Synthase from Escherichia coli: pH dependent changes in the kinetic mechanism and kinetic mechanism of allosteric inhibition by L-Lysine. Acta Cryst 2005, 61 :1116-1124.īlagova 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 A 0 resolution. Biochem J 1997, 36 :24-33.ĭobson 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. Biochem J 2008, 411 :351-60.īlickling 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. 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. Identification of the active site and crystallization. Laber B, Gomis-Rüth FX, Romão MJ, Huber R: Escherichia coli dihydrodipicolinate synthase. Mirwaldt C, Korndorfer I, Huber R: The crystal structure of dihydrodipicolinate synthase from Escherichia coli at 2.5 A 0 resolution. Biochem J 2006, 400 :359-66.Ĭremer J, Eggeling L, Sahm H: Cloning the dapA dapB cluster of the lysine-secreting bacterium Corynebacterium glutamicum. Pearce FG, Perugini MA, McKerchar HJ, Gerrard JA: Dihydrodipicolinate synthase from Thermotoga maritima. Acta Crystallogr Sect F Struct Biol Cryst Commun 2008, 64 :659-61. Bioorg Med Chem 2000, 8 :843-871.īurgess BR, Dob Purification, crystallization and preliminary X-ray diffraction studies to near-atomic resolution of dihydrodipicolinate synthase from methicillin-resistant Staphylococcus aureus. Mol BioSyst 2007, 3 :458-465.Ĭox RJ, Sutherland A, Vederas JC: Bacterial diaminopimelate metabolism as a target for antibiotic design. Hutton CA, Perugini MA, Gerrard JA: Inhibition of lysine biosynthesis: an evolving antibiotic strategy. McGowan JE Jr: Economic impact of antimicrobial resistance. Livermore DM: Bacterial resistance: origins, epidemiology and impact. Prediction of Inhibition constant for inhibitors against DHDPSĬohen ML: Changing patterns of infectious disease.
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