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766 related items for PubMed ID: 18300249

  • 1. FURSMASA: a new approach to rapid scoring functions that uses a MD-averaged potential energy grid and a solvent-accessible surface area term with parameters GA fit to experimental data.
    Pearlman DA, Rao BG, Charifson P.
    Proteins; 2008 May 15; 71(3):1519-38. PubMed ID: 18300249
    [Abstract] [Full Text] [Related]

  • 2. Assessing scoring functions for protein-ligand interactions.
    Ferrara P, Gohlke H, Price DJ, Klebe G, Brooks CL.
    J Med Chem; 2004 Jun 03; 47(12):3032-47. PubMed ID: 15163185
    [Abstract] [Full Text] [Related]

  • 3. Investigation of MM-PBSA rescoring of docking poses.
    Thompson DC, Humblet C, Joseph-McCarthy D.
    J Chem Inf Model; 2008 May 03; 48(5):1081-91. PubMed ID: 18465849
    [Abstract] [Full Text] [Related]

  • 4. Docking ligands into flexible and solvated macromolecules. 5. Force-field-based prediction of binding affinities of ligands to proteins.
    Englebienne P, Moitessier N.
    J Chem Inf Model; 2009 Nov 03; 49(11):2564-71. PubMed ID: 19928836
    [Abstract] [Full Text] [Related]

  • 5. SFCscore: scoring functions for affinity prediction of protein-ligand complexes.
    Sotriffer CA, Sanschagrin P, Matter H, Klebe G.
    Proteins; 2008 Nov 01; 73(2):395-419. PubMed ID: 18442132
    [Abstract] [Full Text] [Related]

  • 6. A general and fast scoring function for protein-ligand interactions: a simplified potential approach.
    Muegge I, Martin YC.
    J Med Chem; 1999 Mar 11; 42(5):791-804. PubMed ID: 10072678
    [Abstract] [Full Text] [Related]

  • 7. A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance.
    Perola E, Walters WP, Charifson PS.
    Proteins; 2004 Aug 01; 56(2):235-49. PubMed ID: 15211508
    [Abstract] [Full Text] [Related]

  • 8. Physical scoring function based on AMBER force field and Poisson-Boltzmann implicit solvent for protein structure prediction.
    Hsieh MJ, Luo R.
    Proteins; 2004 Aug 15; 56(3):475-86. PubMed ID: 15229881
    [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. Estimating protein-ligand binding free energy: atomic solvation parameters for partition coefficient and solvation free energy calculation.
    Pei J, Wang Q, Zhou J, Lai L.
    Proteins; 2004 Dec 01; 57(4):651-64. PubMed ID: 15390269
    [Abstract] [Full Text] [Related]

  • 11. Distinguish protein decoys by using a scoring function based on a new AMBER force field, short molecular dynamics simulations, and the generalized born solvent model.
    Lee MC, Duan Y.
    Proteins; 2004 May 15; 55(3):620-34. PubMed ID: 15103626
    [Abstract] [Full Text] [Related]

  • 12. Ranking poses in structure-based lead discovery and optimization: current trends in scoring function development.
    Rajamani R, Good AC.
    Curr Opin Drug Discov Devel; 2007 May 15; 10(3):308-15. PubMed ID: 17554857
    [Abstract] [Full Text] [Related]

  • 13. Soft energy function and generic evolutionary method for discriminating native from nonnative protein conformations.
    Chiu YY, Hwang JK, Yang JM.
    J Comput Chem; 2008 Jul 15; 29(9):1364-73. PubMed ID: 18181137
    [Abstract] [Full Text] [Related]

  • 14. A new implicit solvent model for protein-ligand docking.
    Morreale A, Gil-Redondo R, Ortiz AR.
    Proteins; 2007 May 15; 67(3):606-16. PubMed ID: 17330937
    [Abstract] [Full Text] [Related]

  • 15. New scoring functions for virtual screening from molecular dynamics simulations with a quantum-refined force-field (QRFF-MD). Application to cyclin-dependent kinase 2.
    Ferrara P, Curioni A, Vangrevelinghe E, Meyer T, Mordasini T, Andreoni W, Acklin P, Jacoby E.
    J Chem Inf Model; 2006 May 15; 46(1):254-63. PubMed ID: 16426061
    [Abstract] [Full Text] [Related]

  • 16. General and targeted statistical potentials for protein-ligand interactions.
    Mooij WT, Verdonk ML.
    Proteins; 2005 Nov 01; 61(2):272-87. PubMed ID: 16106379
    [Abstract] [Full Text] [Related]

  • 17. 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]

  • 18. Shape signatures: a new approach to computer-aided ligand- and receptor-based drug design.
    Zauhar RJ, Moyna G, Tian L, Li Z, Welsh WJ.
    J Med Chem; 2003 Dec 18; 46(26):5674-90. PubMed ID: 14667221
    [Abstract] [Full Text] [Related]

  • 19. Drug efficiency indices for improvement of molecular docking scoring functions.
    García-Sosa AT, Hetényi C, Maran U.
    J Comput Chem; 2010 Jan 15; 31(1):174-84. PubMed ID: 19422000
    [Abstract] [Full Text] [Related]

  • 20. Comparative assessment of scoring functions on a diverse test set.
    Cheng T, Li X, Li Y, Liu Z, Wang R.
    J Chem Inf Model; 2009 Apr 15; 49(4):1079-93. PubMed ID: 19358517
    [Abstract] [Full Text] [Related]

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