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463 related items for PubMed ID: 12203463

  • 1. Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors.
    Gohlke H, Klebe G.
    Angew Chem Int Ed Engl; 2002 Aug 02; 41(15):2644-76. PubMed ID: 12203463
    [Abstract] [Full Text] [Related]

  • 2. Prediction of ligand-receptor binding thermodynamics by free energy force field three-dimensional quantitative structure-activity relationship analysis: applications to a set of glucose analogue inhibitors of glycogen phosphorylase.
    Venkatarangan P, Hopfinger AJ.
    J Med Chem; 1999 Jun 17; 42(12):2169-79. PubMed ID: 10377222
    [Abstract] [Full Text] [Related]

  • 3. Structure modeling, ligand binding, and binding affinity calculation (LR-MM-PBSA) of human heparanase for inhibition and drug design.
    Zhou Z, Bates M, Madura JD.
    Proteins; 2006 Nov 15; 65(3):580-92. PubMed ID: 16972282
    [Abstract] [Full Text] [Related]

  • 4. Prediction of ligand binding affinity and orientation of xenoestrogens to the estrogen receptor by molecular dynamics simulations and the linear interaction energy method.
    van Lipzig MM, ter Laak AM, Jongejan A, Vermeulen NP, Wamelink M, Geerke D, Meerman JH.
    J Med Chem; 2004 Feb 12; 47(4):1018-30. PubMed ID: 14761204
    [Abstract] [Full Text] [Related]

  • 5. Towards understanding the mechanisms of molecular recognition by computer simulations of ligand-protein interactions.
    Verkhivker GM, Rejto PA, Bouzida D, Arthurs S, Colson AB, Freer ST, Gehlhaar DK, Larson V, Luty BA, Marrone T, Rose PW.
    J Mol Recognit; 1999 Feb 12; 12(6):371-89. PubMed ID: 10611647
    [Abstract] [Full Text] [Related]

  • 6. Molecular modeling of hydration in drug design.
    Mancera RL.
    Curr Opin Drug Discov Devel; 2007 May 12; 10(3):275-80. PubMed ID: 17554853
    [Abstract] [Full Text] [Related]

  • 7. Quantification of PDZ domain specificity, prediction of ligand affinity and rational design of super-binding peptides.
    Wiedemann U, Boisguerin P, Leben R, Leitner D, Krause G, Moelling K, Volkmer-Engert R, Oschkinat H.
    J Mol Biol; 2004 Oct 22; 343(3):703-18. PubMed ID: 15465056
    [Abstract] [Full Text] [Related]

  • 8. Measurement of dissociation constants of inhibitors binding to Src SH2 domain protein by non-covalent electrospray ionization mass spectrometry.
    Bligh SW, Haley T, Lowe PN.
    J Mol Recognit; 2003 Oct 22; 16(3):139-48. PubMed ID: 12833569
    [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. The influence of rigid or flexible linkage between two ligands on the effective affinity and avidity for reversible interactions with bivalent receptors.
    Bobrovnik SA.
    J Mol Recognit; 2007 Nov 01; 20(4):253-62. PubMed ID: 17847051
    [Abstract] [Full Text] [Related]

  • 11. Generalized modeling of enzyme-ligand interactions using proteochemometrics and local protein substructures.
    Strömbergsson H, Kryshtafovych A, Prusis P, Fidelis K, Wikberg JE, Komorowski J, Hvidsten TR.
    Proteins; 2006 Nov 15; 65(3):568-79. PubMed ID: 16948162
    [Abstract] [Full Text] [Related]

  • 12. 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]

  • 13. Protein flexibility in ligand docking and virtual screening to protein kinases.
    Cavasotto CN, Abagyan RA.
    J Mol Biol; 2004 Mar 12; 337(1):209-25. PubMed ID: 15001363
    [Abstract] [Full Text] [Related]

  • 14. Physics-based methods for studying protein-ligand interactions.
    Huang N, Jacobson MP.
    Curr Opin Drug Discov Devel; 2007 May 12; 10(3):325-31. PubMed ID: 17554859
    [Abstract] [Full Text] [Related]

  • 15. A combined STD-NMR/molecular modeling protocol for predicting the binding modes of the glycosidase inhibitors kifunensine and salacinol to Golgi alpha-mannosidase II.
    Wen X, Yuan Y, Kuntz DA, Rose DR, Pinto BM.
    Biochemistry; 2005 May 10; 44(18):6729-37. PubMed ID: 15865418
    [Abstract] [Full Text] [Related]

  • 16. Modeling small molecule-compound binding to G-protein-coupled receptors.
    Vaidehi N, Pease JE, Horuk R.
    Methods Enzymol; 2009 May 10; 460():263-88. PubMed ID: 19446730
    [Abstract] [Full Text] [Related]

  • 17. Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions.
    Deng Z, Chuaqui C, Singh J.
    J Med Chem; 2004 Jan 15; 47(2):337-44. PubMed ID: 14711306
    [Abstract] [Full Text] [Related]

  • 18. Modulation of biomolecular interactions with complex-binding small molecules.
    Cai Z, Greene MI, Berezov A.
    Methods; 2008 Sep 15; 46(1):39-46. PubMed ID: 18571508
    [Abstract] [Full Text] [Related]

  • 19. Combination of a modified scoring function with two-dimensional descriptors for calculation of binding affinities of bulky, flexible ligands to proteins.
    Hetényi C, Paragi G, Maran U, Timár Z, Karelson M, Penke B.
    J Am Chem Soc; 2006 Feb 01; 128(4):1233-9. PubMed ID: 16433540
    [Abstract] [Full Text] [Related]

  • 20. 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]

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