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Journal Abstract Search

142 related items for PubMed ID: 22794356

  • 21. 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]

  • 22. Ligand-based structural hypotheses for virtual screening.
    Jain AN.
    J Med Chem; 2004 Feb 12; 47(4):947-61. PubMed ID: 14761196
    [Abstract] [Full Text] [Related]

  • 23. Receptor-guided alignment-based comparative 3D-QSAR studies of benzylidene malonitrile tyrphostins as EGFR and HER-2 kinase inhibitors.
    Kamath S, Buolamwini JK.
    J Med Chem; 2003 Oct 23; 46(22):4657-68. PubMed ID: 14561085
    [Abstract] [Full Text] [Related]

  • 24. An extensive and diverse set of molecular overlays for the validation of pharmacophore programs.
    Giangreco I, Cosgrove DA, Packer MJ.
    J Chem Inf Model; 2013 Apr 22; 53(4):852-66. PubMed ID: 23565904
    [Abstract] [Full Text] [Related]

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  • 27. Flexible alignment of small molecules using the penalty method.
    Shin W, Hyun SA, Chae CH, Chon JK.
    J Chem Inf Model; 2009 Aug 22; 49(8):1879-88. PubMed ID: 19645428
    [Abstract] [Full Text] [Related]

  • 28. 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
    [Abstract] [Full Text] [Related]

  • 29. Towards optimal alignment of protein structure distance matrices.
    Wohlers I, Domingues FS, Klau GW.
    Bioinformatics; 2010 Sep 15; 26(18):2273-80. PubMed ID: 20639543
    [Abstract] [Full Text] [Related]

  • 30. PharmID: pharmacophore identification using Gibbs sampling.
    Feng J, Sanil A, Young SS.
    J Chem Inf Model; 2006 Sep 15; 46(3):1352-9. PubMed ID: 16711754
    [Abstract] [Full Text] [Related]

  • 31. Multiple-ligand-based virtual screening: methods and applications of the MTree approach.
    Hessler G, Zimmermann M, Matter H, Evers A, Naumann T, Lengauer T, Rarey M.
    J Med Chem; 2005 Oct 20; 48(21):6575-84. PubMed ID: 16220974
    [Abstract] [Full Text] [Related]

  • 32. Searching for a reliable orientation of ligands in their binding site: comparison between a structure-based (Glide) and a ligand-based (FIGO) approach in the case study of PDE4 inhibitors.
    Gratteri P, Bonaccini C, Melani F.
    J Med Chem; 2005 Mar 10; 48(5):1657-65. PubMed ID: 15743207
    [Abstract] [Full Text] [Related]

  • 33. Receptor-based 3D-QSAR studies of checkpoint Wee1 kinase inhibitors.
    Wichapong K, Lindner M, Pianwanit S, Kokpol S, Sippl W.
    Eur J Med Chem; 2009 Apr 10; 44(4):1383-95. PubMed ID: 18976834
    [Abstract] [Full Text] [Related]

  • 34. Comparison and druggability prediction of protein-ligand binding sites from pharmacophore-annotated cavity shapes.
    Desaphy J, Azdimousa K, Kellenberger E, Rognan D.
    J Chem Inf Model; 2012 Aug 27; 52(8):2287-99. PubMed ID: 22834646
    [Abstract] [Full Text] [Related]

  • 35. Detection of 3D atomic similarities and their use in the discrimination of small molecule protein-binding sites.
    Najmanovich R, Kurbatova N, Thornton J.
    Bioinformatics; 2008 Aug 15; 24(16):i105-11. PubMed ID: 18689810
    [Abstract] [Full Text] [Related]

  • 36. Pharmacophore-based molecular docking to account for ligand flexibility.
    Joseph-McCarthy D, Thomas BE, Belmarsh M, Moustakas D, Alvarez JC.
    Proteins; 2003 May 01; 51(2):172-88. PubMed ID: 12660987
    [Abstract] [Full Text] [Related]

  • 37. 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
    [Abstract] [Full Text] [Related]

  • 38. A scalable and accurate method for classifying protein-ligand binding geometries using a MapReduce approach.
    Estrada T, Zhang B, Cicotti P, Armen RS, Taufer M.
    Comput Biol Med; 2012 Jul 23; 42(7):758-71. PubMed ID: 22658682
    [Abstract] [Full Text] [Related]

  • 39. PocketAlign a novel algorithm for aligning binding sites in protein structures.
    Yeturu K, Chandra N.
    J Chem Inf Model; 2011 Jul 25; 51(7):1725-36. PubMed ID: 21662242
    [Abstract] [Full Text] [Related]

  • 40. MUSTANG: a multiple structural alignment algorithm.
    Konagurthu AS, Whisstock JC, Stuckey PJ, Lesk AM.
    Proteins; 2006 Aug 15; 64(3):559-74. PubMed ID: 16736488
    [Abstract] [Full Text] [Related]

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