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Journal Abstract Search

107 related items for PubMed ID: 19569185

  • 1. Ligand shape emerges in solvent dipole ordering region at ligand binding site of protein.
    Murata K, Nagata N, Nakanishi I, Kitaura K.
    J Comput Chem; 2010 Mar; 31(4):791-6. PubMed ID: 19569185
    [Abstract] [Full Text] [Related]

  • 2. SDOVS: a solvent dipole ordering-based method for virtual screening.
    Murata K, Nagata N, Nakanishi I, Kitaura K.
    J Comput Chem; 2010 Nov 30; 31(15):2714-22. PubMed ID: 20839298
    [Abstract] [Full Text] [Related]

  • 3. Rapid protein-ligand docking using soft modes from molecular dynamics simulations to account for protein deformability: binding of FK506 to FKBP.
    Zacharias M.
    Proteins; 2004 Mar 01; 54(4):759-67. PubMed ID: 14997571
    [Abstract] [Full Text] [Related]

  • 4. FlexE: efficient molecular docking considering protein structure variations.
    Claussen H, Buning C, Rarey M, Lengauer T.
    J Mol Biol; 2001 Apr 27; 308(2):377-95. PubMed ID: 11327774
    [Abstract] [Full Text] [Related]

  • 5. Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function.
    Schormann N, Senkovich O, Walker K, Wright DL, Anderson AC, Rosowsky A, Ananthan S, Shinkre B, Velu S, Chattopadhyay D.
    Proteins; 2008 Dec 27; 73(4):889-901. PubMed ID: 18536013
    [Abstract] [Full Text] [Related]

  • 6. Computational sampling of a cryptic drug binding site in a protein receptor: explicit solvent molecular dynamics and inhibitor docking to p38 MAP kinase.
    Frembgen-Kesner T, Elcock AH.
    J Mol Biol; 2006 May 26; 359(1):202-14. PubMed ID: 16616932
    [Abstract] [Full Text] [Related]

  • 7. Rational automatic search method for stable docking models of protein and ligand.
    Mizutani MY, Tomioka N, Itai A.
    J Mol Biol; 1994 Oct 21; 243(2):310-26. PubMed ID: 7932757
    [Abstract] [Full Text] [Related]

  • 8. Towards in silico lead optimization: scores from ensembles of protein/ligand conformations reliably correlate with biological activity.
    Popov VM, Yee WA, Anderson AC.
    Proteins; 2007 Feb 01; 66(2):375-87. PubMed ID: 17078091
    [Abstract] [Full Text] [Related]

  • 9. Solution of the conformation and alignment tensors for the binding of trimethoprim and its analogs to dihydrofolate reductase: 3D-quantitative structure-activity relationship study using molecular shape analysis, 3-way partial least-squares regression, and 3-way factor analysis.
    Dunn WJ, Hopfinger AJ, Catana C, Duraiswami C.
    J Med Chem; 1996 Nov 22; 39(24):4825-32. PubMed ID: 8941396
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  • 16. Ligand mapping on protein surfaces by the 3D-RISM theory: toward computational fragment-based drug design.
    Imai T, Oda K, Kovalenko A, Hirata F, Kidera A.
    J Am Chem Soc; 2009 Sep 02; 131(34):12430-40. PubMed ID: 19655800
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  • 18. 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
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  • 19. Docking-based 3D-QSAR study for 11beta-HSD1 inhibitors.
    Lee JH, Kang NS, Yoo SE.
    Bioorg Med Chem Lett; 2008 Apr 01; 18(7):2479-90. PubMed ID: 18314331
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