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Journal Abstract Search

269 related items for PubMed ID: 17004703

  • 1. Contribution of conformer focusing to the uncertainty in predicting free energies for protein-ligand binding.
    Tirado-Rives J, Jorgensen WL.
    J Med Chem; 2006 Oct 05; 49(20):5880-4. PubMed ID: 17004703
    [Abstract] [Full Text] [Related]

  • 2. Physics-based methods for studying protein-ligand interactions.
    Huang N, Jacobson MP.
    Curr Opin Drug Discov Devel; 2007 May 05; 10(3):325-31. PubMed ID: 17554859
    [Abstract] [Full Text] [Related]

  • 3. Lead finder: an approach to improve accuracy of protein-ligand docking, binding energy estimation, and virtual screening.
    Stroganov OV, Novikov FN, Stroylov VS, Kulkov V, Chilov GG.
    J Chem Inf Model; 2008 Dec 05; 48(12):2371-85. PubMed ID: 19007114
    [Abstract] [Full Text] [Related]

  • 4. A critical assessment of docking programs and scoring functions.
    Warren GL, Andrews CW, Capelli AM, Clarke B, LaLonde J, Lambert MH, Lindvall M, Nevins N, Semus SF, Senger S, Tedesco G, Wall ID, Woolven JM, Peishoff CE, Head MS.
    J Med Chem; 2006 Oct 05; 49(20):5912-31. PubMed ID: 17004707
    [Abstract] [Full Text] [Related]

  • 5. An all atom energy based computational protocol for predicting binding affinities of protein-ligand complexes.
    Jain T, Jayaram B.
    FEBS Lett; 2005 Dec 05; 579(29):6659-66. PubMed ID: 16307743
    [Abstract] [Full Text] [Related]

  • 6. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors.
    Ferrari AM, Degliesposti G, Sgobba M, Rastelli G.
    Bioorg Med Chem; 2007 Dec 15; 15(24):7865-77. PubMed ID: 17870536
    [Abstract] [Full Text] [Related]

  • 7. The consequences of scoring docked ligand conformations using free energy correlations.
    Spyrakis F, Amadasi A, Fornabaio M, Abraham DJ, Mozzarelli A, Kellogg GE, Cozzini P.
    Eur J Med Chem; 2007 Jul 15; 42(7):921-33. PubMed ID: 17346861
    [Abstract] [Full Text] [Related]

  • 8. Investigation of MM-PBSA rescoring of docking poses.
    Thompson DC, Humblet C, Joseph-McCarthy D.
    J Chem Inf Model; 2008 May 15; 48(5):1081-91. PubMed ID: 18465849
    [Abstract] [Full Text] [Related]

  • 9. Structural parameterization of the binding enthalpy of small ligands.
    Luque I, Freire E.
    Proteins; 2002 Nov 01; 49(2):181-90. PubMed ID: 12210999
    [Abstract] [Full Text] [Related]

  • 10. Solvated interaction energy (SIE) for scoring protein-ligand binding affinities. 1. Exploring the parameter space.
    Naïm M, Bhat S, Rankin KN, Dennis S, Chowdhury SF, Siddiqi I, Drabik P, Sulea T, Bayly CI, Jakalian A, Purisima EO.
    J Chem Inf Model; 2007 Nov 01; 47(1):122-33. PubMed ID: 17238257
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  • 17. A semiempirical free energy force field with charge-based desolvation.
    Huey R, Morris GM, Olson AJ, Goodsell DS.
    J Comput Chem; 2007 Apr 30; 28(6):1145-52. PubMed ID: 17274016
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  • 18. Parallelized-over-parts computation of absolute binding free energy with docking and molecular dynamics.
    Jayachandran G, Shirts MR, Park S, Pande VS.
    J Chem Phys; 2006 Aug 28; 125(8):084901. PubMed ID: 16965051
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  • 19. Molecular modeling of hydration in drug design.
    Mancera RL.
    Curr Opin Drug Discov Devel; 2007 May 28; 10(3):275-80. PubMed ID: 17554853
    [Abstract] [Full Text] [Related]

  • 20. Analysis and optimization of structure-based virtual screening protocols (1): exploration of ligand conformational sampling techniques.
    Good AC, Cheney DL.
    J Mol Graph Model; 2003 Sep 28; 22(1):23-30. PubMed ID: 12798388
    [Abstract] [Full Text] [Related]

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