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Journal Abstract Search

118 related items for PubMed ID: 20469903

  • 1. Rationalization of the performance and target dependence of similarity searching incorporating protein-ligand interaction information.
    Tan L, Batista J, Bajorath J.
    J Chem Inf Model; 2010 Jun 28; 50(6):1042-52. PubMed ID: 20469903
    [Abstract] [Full Text] [Related]

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  • 3. Similarity searching using fingerprints of molecular fragments involved in protein-ligand interactions.
    Tan L, Lounkine E, Bajorath J.
    J Chem Inf Model; 2008 Dec 28; 48(12):2308-12. PubMed ID: 19007112
    [Abstract] [Full Text] [Related]

  • 4. Three-dimensional protein-ligand interaction scaling of two-dimensional fingerprints.
    Tan L, Vogt M, Bajorath J.
    Chem Biol Drug Des; 2009 Nov 28; 74(5):449-56. PubMed ID: 19793181
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  • 6. Similarity metrics for ligands reflecting the similarity of the target proteins.
    Schuffenhauer A, Floersheim P, Acklin P, Jacoby E.
    J Chem Inf Comput Sci; 2003 Nov 28; 43(2):391-405. PubMed ID: 12653501
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  • 8. Ligand prediction from protein sequence and small molecule information using support vector machines and fingerprint descriptors.
    Geppert H, Humrich J, Stumpfe D, Gärtner T, Bajorath J.
    J Chem Inf Model; 2009 Apr 28; 49(4):767-79. PubMed ID: 19309114
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  • 10. Atom-centered interacting fragments and similarity search applications.
    Batista J, Tan L, Bajorath J.
    J Chem Inf Model; 2010 Jan 28; 50(1):79-86. PubMed ID: 20030298
    [Abstract] [Full Text] [Related]

  • 11. Ligand prediction for orphan targets using support vector machines and various target-ligand kernels is dominated by nearest neighbor effects.
    Wassermann AM, Geppert H, Bajorath J.
    J Chem Inf Model; 2009 Oct 28; 49(10):2155-67. PubMed ID: 19780576
    [Abstract] [Full Text] [Related]

  • 12. Docking ligands onto binding site representations derived from proteins built by homology modelling.
    Schafferhans A, Klebe G.
    J Mol Biol; 2001 Mar 16; 307(1):407-27. PubMed ID: 11243828
    [Abstract] [Full Text] [Related]

  • 13. LigMatch: a multiple structure-based ligand matching method for 3D virtual screening.
    Kinnings SL, Jackson RM.
    J Chem Inf Model; 2009 Sep 16; 49(9):2056-66. PubMed ID: 19685924
    [Abstract] [Full Text] [Related]

  • 14. New methods for ligand-based virtual screening: use of data fusion and machine learning to enhance the effectiveness of similarity searching.
    Hert J, Willett P, Wilton DJ, Acklin P, Azzaoui K, Jacoby E, Schuffenhauer A.
    J Chem Inf Model; 2006 Sep 16; 46(2):462-70. PubMed ID: 16562973
    [Abstract] [Full Text] [Related]

  • 15. Integrating structure- and ligand-based virtual screening: comparison of individual, parallel, and fused molecular docking and similarity search calculations on multiple targets.
    Tan L, Geppert H, Sisay MT, Gütschow M, Bajorath J.
    ChemMedChem; 2008 Oct 16; 3(10):1566-71. PubMed ID: 18651695
    [Abstract] [Full Text] [Related]

  • 16. FLEXS: a method for fast flexible ligand superposition.
    Lemmen C, Lengauer T, Klebe G.
    J Med Chem; 1998 Nov 05; 41(23):4502-20. PubMed ID: 9804690
    [Abstract] [Full Text] [Related]

  • 17. High-throughput virtual screening of proteins using GRID molecular interaction fields.
    Sciabola S, Stanton RV, Mills JE, Flocco MM, Baroni M, Cruciani G, Perruccio F, Mason JS.
    J Chem Inf Model; 2010 Jan 05; 50(1):155-69. PubMed ID: 19919042
    [Abstract] [Full Text] [Related]

  • 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
    [Abstract] [Full Text] [Related]

  • 19. Ranking targets in structure-based virtual screening of three-dimensional protein libraries: methods and problems.
    Kellenberger E, Foata N, Rognan D.
    J Chem Inf Model; 2008 May 15; 48(5):1014-25. PubMed ID: 18412328
    [Abstract] [Full Text] [Related]

  • 20. 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]

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