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Inhibitor Prediction

  KiDoQ (Mtb target)

  GDoQ (Mtb target)

  ABMpred (Mtb target)

  eBooster (Mtb target)

  MDRIpred (Mtb cell)

  CancerIN (Cancer)

  ntEGFR (Cancer EGFR)

  EGFRpred (Cancer EGFR)

  DiPCell (Pancreatic Cancer)

  DMKPred (Human Kinases)

  TLR4HI (Human TLR4)

  HIVFin (HIV)

Antigenic Properties

  Carbotope
ADMET Properties

  MetaPred (Cytochrome P450)

  ToxiPred (Aqueous toxicity)

  DrugMint (Drug-like)

  QED (Oral drug-like)
Descriptors

  Format Conversion

  WebCDK

  MetaServer
     

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.



Institute of Microbial Technology