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Journal Abstract Search

77 related items for PubMed ID: 15921452

  • 1. Including tightly-bound water molecules in de novo drug design. Exemplification through the in silico generation of poly(ADP-ribose)polymerase ligands.
    García-Sosa AT, Firth-Clark S, Mancera RL.
    J Chem Inf Model; 2005; 45(3):624-33. PubMed ID: 15921452
    [Abstract] [Full Text] [Related]

  • 2. Hydration properties of ligands and drugs in protein binding sites: tightly-bound, bridging water molecules and their effects and consequences on molecular design strategies.
    García-Sosa AT.
    J Chem Inf Model; 2013 Jun 24; 53(6):1388-405. PubMed ID: 23662606
    [Abstract] [Full Text] [Related]

  • 3. Differential contribution of poly(ADP-ribose)polymerase-1 and -2 (PARP-1 and -2) to the poly(ADP-ribosyl)ation reaction in rat primary spermatocytes.
    Tramontano F, Malanga M, Quesada P.
    Mol Hum Reprod; 2007 Nov 24; 13(11):821-8. PubMed ID: 17766683
    [Abstract] [Full Text] [Related]

  • 4. The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models.
    Lloyd DG, García-Sosa AT, Alberts IL, Todorov NP, Manceral RL.
    J Comput Aided Mol Des; 2004 Feb 24; 18(2):89-100. PubMed ID: 15287696
    [Abstract] [Full Text] [Related]

  • 5. Poly(ADP-ribose)-polymerase-catalyzed hydrolysis of NAD+: QM/MM simulation of the enzyme reaction.
    Bellocchi D, Costantino G, Pellicciari R, Re N, Marrone A, Coletti C.
    ChemMedChem; 2006 May 24; 1(5):533-9. PubMed ID: 16892389
    [Abstract] [Full Text] [Related]

  • 6. Docking studies on PARP-1 inhibitors: insights into the role of a binding pocket water molecule.
    Bellocchi D, Macchiarulo A, Costantino G, Pellicciari R.
    Bioorg Med Chem; 2005 Feb 15; 13(4):1151-7. PubMed ID: 15670923
    [Abstract] [Full Text] [Related]

  • 7. Classification of water molecules in protein binding sites.
    Barillari C, Taylor J, Viner R, Essex JW.
    J Am Chem Soc; 2007 Mar 07; 129(9):2577-87. PubMed ID: 17288418
    [Abstract] [Full Text] [Related]

  • 8. In silico investigation of PARP-1 catalytic domains in holo and apo states for the design of high-affinity PARP-1 inhibitors.
    Salmas RE, Unlu A, Yurtsever M, Noskov SY, Durdagi S.
    J Enzyme Inhib Med Chem; 2016 Mar 07; 31(1):112-20. PubMed ID: 26083304
    [Abstract] [Full Text] [Related]

  • 9. Toward specific functions of poly(ADP-ribose) polymerase-2.
    Yélamos J, Schreiber V, Dantzer F.
    Trends Mol Med; 2008 Apr 07; 14(4):169-78. PubMed ID: 18353725
    [Abstract] [Full Text] [Related]

  • 10. Carbohydrate-binding proteins: Dissecting ligand structures through solvent environment occupancy.
    Gauto DF, Di Lella S, Guardia CM, Estrin DA, Martí MA.
    J Phys Chem B; 2009 Jun 25; 113(25):8717-24. PubMed ID: 19485380
    [Abstract] [Full Text] [Related]

  • 11. Rational approaches to discovery of orally active and brain-penetrable quinazolinone inhibitors of poly(ADP-ribose)polymerase.
    Hattori K, Kido Y, Yamamoto H, Ishida J, Kamijo K, Murano K, Ohkubo M, Kinoshita T, Iwashita A, Mihara K, Yamazaki S, Matsuoka N, Teramura Y, Miyake H.
    J Med Chem; 2004 Aug 12; 47(17):4151-4. PubMed ID: 15293985
    [Abstract] [Full Text] [Related]

  • 12. Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules.
    Amadasi A, Spyrakis F, Cozzini P, Abraham DJ, Kellogg GE, Mozzarelli A.
    J Mol Biol; 2006 Apr 21; 358(1):289-309. PubMed ID: 16497327
    [Abstract] [Full Text] [Related]

  • 13. Exploring the effect of PARP-1 flexibility in docking studies.
    Antolin AA, Carotti A, Nuti R, Hakkaya A, Camaioni E, Mestres J, Pellicciari R, Macchiarulo A.
    J Mol Graph Model; 2013 Sep 21; 45():192-201. PubMed ID: 24056306
    [Abstract] [Full Text] [Related]

  • 14. Domain C of human poly(ADP-ribose) polymerase-1 is important for enzyme activity and contains a novel zinc-ribbon motif.
    Tao Z, Gao P, Hoffman DW, Liu HW.
    Biochemistry; 2008 May 27; 47(21):5804-13. PubMed ID: 18452307
    [Abstract] [Full Text] [Related]

  • 15. Rational design of conformationally restricted quinazolinone inhibitors of poly(ADP-ribose)polymerase.
    Hattori K, Kido Y, Yamamoto H, Ishida J, Iwashita A, Mihara K.
    Bioorg Med Chem Lett; 2007 Oct 15; 17(20):5577-81. PubMed ID: 17804225
    [Abstract] [Full Text] [Related]

  • 16. Structural recognition of DNA by poly(ADP-ribose)polymerase-like zinc finger families.
    Petrucco S, Percudani R.
    FEBS J; 2008 Mar 15; 275(5):883-93. PubMed ID: 18215166
    [Abstract] [Full Text] [Related]

  • 17. De novo ligand design to an ensemble of protein structures.
    Todorov NP, Buenemann CL, Alberts IL.
    Proteins; 2006 Jul 01; 64(1):43-59. PubMed ID: 16555306
    [Abstract] [Full Text] [Related]

  • 18. Intra-mitochondrial poly(ADP-ribosyl)ation: potential role for alpha-ketoglutarate dehydrogenase.
    Pankotai E, Lacza Z, Murányi M, Szabó C.
    Mitochondrion; 2009 Apr 01; 9(2):159-64. PubMed ID: 19460292
    [Abstract] [Full Text] [Related]

  • 19. Molecular modeling of hydration in drug design.
    Mancera RL.
    Curr Opin Drug Discov Devel; 2007 May 01; 10(3):275-80. PubMed ID: 17554853
    [Abstract] [Full Text] [Related]

  • 20. Advantage of a baculovirus expression system for protein-protein interaction studies. Involvement of posttranslational phosphorylation in the interaction between wt p53 protein and poly(ADP-ribose) polymerase-1.
    Schmid G, Wojciechowski J, Wesierska-Gadek J.
    Acta Biochim Pol; 2005 May 01; 52(3):713-9. PubMed ID: 16082409
    [Abstract] [Full Text] [Related]

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