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Journal Abstract Search

221 related items for PubMed ID: 24050538

  • 1. Computation of binding energies including their enthalpy and entropy components for protein-ligand complexes using support vector machines.
    Koppisetty CA, Frank M, Kemp GJ, Nyholm PG.
    J Chem Inf Model; 2013 Oct 28; 53(10):2559-70. PubMed ID: 24050538
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  • 4. PDBcal: a comprehensive dataset for receptor-ligand interactions with three-dimensional structures and binding thermodynamics from isothermal titration calorimetry.
    Li L, Dantzer JJ, Nowacki J, O'Callaghan BJ, Meroueh SO.
    Chem Biol Drug Des; 2008 Jun 28; 71(6):529-32. PubMed ID: 18482338
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  • 6. Training based on ligand efficiency improves prediction of bioactivities of ligands and drug target proteins in a machine learning approach.
    Sugaya N.
    J Chem Inf Model; 2013 Oct 28; 53(10):2525-37. PubMed ID: 24020509
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  • 9. Application of support vector machine to three-dimensional shape-based virtual screening using comprehensive three-dimensional molecular shape overlay with known inhibitors.
    Sato T, Yuki H, Takaya D, Sasaki S, Tanaka A, Honma T.
    J Chem Inf Model; 2012 Apr 23; 52(4):1015-26. PubMed ID: 22424085
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  • 10. Ligand aligning method for molecular docking: alignment of property-weighted vectors.
    Joung JY, Nam KY, Cho KH, No KT.
    J Chem Inf Model; 2012 Apr 23; 52(4):984-95. PubMed ID: 22471323
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  • 12. 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
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  • 13. Molecular recognition in a diverse set of protein-ligand interactions studied with molecular dynamics simulations and end-point free energy calculations.
    Wang B, Li L, Hurley TD, Meroueh SO.
    J Chem Inf Model; 2013 Oct 28; 53(10):2659-70. PubMed ID: 24032517
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  • 15. Protein-ligand-based pharmacophores: generation and utility assessment in computational ligand profiling.
    Meslamani J, Li J, Sutter J, Stevens A, Bertrand HO, Rognan D.
    J Chem Inf Model; 2012 Apr 23; 52(4):943-55. PubMed ID: 22480372
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  • 16. An extensive test of 14 scoring functions using the PDBbind refined set of 800 protein-ligand complexes.
    Wang R, Lu Y, Fang X, Wang S.
    J Chem Inf Comput Sci; 2004 Apr 23; 44(6):2114-25. PubMed ID: 15554682
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  • 17. Ligand efficiency-based support vector regression models for predicting bioactivities of ligands to drug target proteins.
    Sugaya N.
    J Chem Inf Model; 2014 Oct 27; 54(10):2751-63. PubMed ID: 25220713
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  • 18. Structural parameterization of the binding enthalpy of small ligands.
    Luque I, Freire E.
    Proteins; 2002 Nov 01; 49(2):181-90. PubMed ID: 12210999
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