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Journal Abstract Search

351 related items for PubMed ID: 21936819

  • 1. Towards structure-based protein drug design.
    Zhang C, Lai L.
    Biochem Soc Trans; 2011 Oct; 39(5):1382-6, suppl 1 p following 1386. PubMed ID: 21936819
    [Abstract] [Full Text] [Related]

  • 2. Importance of molecular computer modeling in anticancer drug development.
    Geromichalos GD.
    J BUON; 2007 Sep; 12 Suppl 1():S101-18. PubMed ID: 17935268
    [Abstract] [Full Text] [Related]

  • 3. The use of protein-ligand interaction fingerprints in docking.
    Brewerton SC.
    Curr Opin Drug Discov Devel; 2008 May; 11(3):356-64. PubMed ID: 18428089
    [Abstract] [Full Text] [Related]

  • 4. Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors.
    Schneider G, Geppert T, Hartenfeller M, Reisen F, Klenner A, Reutlinger M, Hähnke V, Hiss JA, Zettl H, Keppner S, Spänkuch B, Schneider P.
    Future Med Chem; 2011 Mar; 3(4):415-24. PubMed ID: 21452978
    [Abstract] [Full Text] [Related]

  • 5. Protein flexibility in ligand docking and virtual screening to protein kinases.
    Cavasotto CN, Abagyan RA.
    J Mol Biol; 2004 Mar 12; 337(1):209-25. PubMed ID: 15001363
    [Abstract] [Full Text] [Related]

  • 6. Docking and scoring in virtual screening for drug discovery: methods and applications.
    Kitchen DB, Decornez H, Furr JR, Bajorath J.
    Nat Rev Drug Discov; 2004 Nov 12; 3(11):935-49. PubMed ID: 15520816
    [Abstract] [Full Text] [Related]

  • 7. Structure-based development of target-specific compound libraries.
    Orry AJ, Abagyan RA, Cavasotto CN.
    Drug Discov Today; 2006 Mar 12; 11(5-6):261-6. PubMed ID: 16580603
    [Abstract] [Full Text] [Related]

  • 8. A comprehensive docking study on the selectivity of binding of aromatic compounds to proteins.
    Hetényi C, Maran U, Karelson M.
    J Chem Inf Comput Sci; 2003 Mar 12; 43(5):1576-83. PubMed ID: 14502492
    [Abstract] [Full Text] [Related]

  • 9. Computational approach to de novo discovery of fragment binding for novel protein states.
    Konteatis ZD, Klon AE, Zou J, Meshkat S.
    Methods Enzymol; 2011 Mar 12; 493():357-80. PubMed ID: 21371598
    [Abstract] [Full Text] [Related]

  • 10. Use of the FACTS solvation model for protein-ligand docking calculations. Application to EADock.
    Zoete V, Grosdidier A, Cuendet M, Michielin O.
    J Mol Recognit; 2010 Mar 12; 23(5):457-61. PubMed ID: 20101644
    [Abstract] [Full Text] [Related]

  • 11. Molecular modeling of hydration in drug design.
    Mancera RL.
    Curr Opin Drug Discov Devel; 2007 May 12; 10(3):275-80. PubMed ID: 17554853
    [Abstract] [Full Text] [Related]

  • 12. Analysis and optimization of structure-based virtual screening protocols. (3). New methods and old problems in scoring function design.
    Smith R, Hubbard RE, Gschwend DA, Leach AR, Good AC.
    J Mol Graph Model; 2003 Sep 12; 22(1):41-53. PubMed ID: 12798390
    [Abstract] [Full Text] [Related]

  • 13. Structure-based approaches to drug design and virtual screening.
    Waszkowycz B.
    Curr Opin Drug Discov Devel; 2002 May 12; 5(3):407-13. PubMed ID: 12058616
    [Abstract] [Full Text] [Related]

  • 14. Recent developments in de novo design and scaffold hopping.
    Mauser H, Guba W.
    Curr Opin Drug Discov Devel; 2008 May 12; 11(3):365-74. PubMed ID: 18428090
    [Abstract] [Full Text] [Related]

  • 15. Lessons in molecular recognition: the effects of ligand and protein flexibility on molecular docking accuracy.
    Erickson JA, Jalaie M, Robertson DH, Lewis RA, Vieth M.
    J Med Chem; 2004 Jan 01; 47(1):45-55. PubMed ID: 14695819
    [Abstract] [Full Text] [Related]

  • 16. In silico fragment-based drug discovery: setup and validation of a fragment-to-lead computational protocol using S4MPLE.
    Hoffer L, Renaud JP, Horvath D.
    J Chem Inf Model; 2013 Apr 22; 53(4):836-51. PubMed ID: 23537132
    [Abstract] [Full Text] [Related]

  • 17. Analysis of structure-based virtual screening studies and characterization of identified active compounds.
    Ripphausen P, Stumpfe D, Bajorath J.
    Future Med Chem; 2012 Apr 22; 4(5):603-13. PubMed ID: 22458680
    [Abstract] [Full Text] [Related]

  • 18. 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 22; 49(4):1079-93. PubMed ID: 19358517
    [Abstract] [Full Text] [Related]

  • 19. De novo drug design using multiobjective evolutionary graphs.
    Nicolaou CA, Apostolakis J, Pattichis CS.
    J Chem Inf Model; 2009 Feb 22; 49(2):295-307. PubMed ID: 19434831
    [Abstract] [Full Text] [Related]

  • 20. Lead optimization via high-throughput molecular docking.
    Joseph-McCarthy D, Baber JC, Feyfant E, Thompson DC, Humblet C.
    Curr Opin Drug Discov Devel; 2007 May 22; 10(3):264-74. PubMed ID: 17554852
    [Abstract] [Full Text] [Related]

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