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Journal Abstract Search

237 related items for PubMed ID: 22397751

  • 1. Protein pharmacophore selection using hydration-site analysis.
    Hu B, Lill MA.
    J Chem Inf Model; 2012 Apr 23; 52(4):1046-60. PubMed ID: 22397751
    [Abstract] [Full Text] [Related]

  • 2. Exploration of the structural requirements of HIV-protease inhibitors using pharmacophore, virtual screening and molecular docking approaches for lead identification.
    Islam MA, Pillay TS.
    J Mol Graph Model; 2015 Mar 23; 56():20-30. PubMed ID: 25541527
    [Abstract] [Full Text] [Related]

  • 3. Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approach.
    Raman EP, Yu W, Lakkaraju SK, MacKerell AD.
    J Chem Inf Model; 2013 Dec 23; 53(12):3384-98. PubMed ID: 24245913
    [Abstract] [Full Text] [Related]

  • 4. 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
    [Abstract] [Full Text] [Related]

  • 5. Structure-based virtual screening of the nociceptin receptor: hybrid docking and shape-based approaches for improved hit identification.
    Daga PR, Polgar WE, Zaveri NT.
    J Chem Inf Model; 2014 Oct 27; 54(10):2732-43. PubMed ID: 25148595
    [Abstract] [Full Text] [Related]

  • 6. Identification of selective MMP-9 inhibitors through multiple e-pharmacophore, ligand-based pharmacophore, molecular docking, and density functional theory approaches.
    Jana S, Singh SK.
    J Biomol Struct Dyn; 2019 Mar 27; 37(4):944-965. PubMed ID: 29475408
    [Abstract] [Full Text] [Related]

  • 7. Structural and binding insights into HIV-1 protease and P2-ligand interactions through molecular dynamics simulations, binding free energy and principal component analysis.
    Karnati KR, Wang Y.
    J Mol Graph Model; 2019 Nov 27; 92():112-122. PubMed ID: 31351319
    [Abstract] [Full Text] [Related]

  • 8. Structure-based virtual screening for novel ligands.
    Pitt WR, Calmiano MD, Kroeplien B, Taylor RD, Turner JP, King MA.
    Methods Mol Biol; 2013 Nov 27; 1008():501-19. PubMed ID: 23729265
    [Abstract] [Full Text] [Related]

  • 9. Constructing an atomic-resolution model of human P2X7 receptor followed by pharmacophore modeling to identify potential inhibitors.
    Ahmadi M, Nowroozi A, Shahlaei M.
    J Mol Graph Model; 2015 Sep 27; 61():243-61. PubMed ID: 26298810
    [Abstract] [Full Text] [Related]

  • 10. Discovery of novel inhibitors of Mycobacterium tuberculosis MurG: homology modelling, structure based pharmacophore, molecular docking, and molecular dynamics simulations.
    Saxena S, Abdullah M, Sriram D, Guruprasad L.
    J Biomol Struct Dyn; 2018 Sep 27; 36(12):3184-3198. PubMed ID: 28948866
    [Abstract] [Full Text] [Related]

  • 11. Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series.
    Güssregen S, Matter H, Hessler G, Lionta E, Heil J, Kast SM.
    J Chem Inf Model; 2017 Jul 24; 57(7):1652-1666. PubMed ID: 28565907
    [Abstract] [Full Text] [Related]

  • 12. A systematic methodology for large scale compound screening: A case study on the discovery of novel S1PL inhibitors.
    Deniz U, Ozkirimli E, Ulgen KO.
    J Mol Graph Model; 2016 Jan 24; 63():110-24. PubMed ID: 26724452
    [Abstract] [Full Text] [Related]

  • 13. Structure-based virtual screening of MT2 melatonin receptor: influence of template choice and structural refinement.
    Pala D, Beuming T, Sherman W, Lodola A, Rivara S, Mor M.
    J Chem Inf Model; 2013 Apr 22; 53(4):821-35. PubMed ID: 23541165
    [Abstract] [Full Text] [Related]

  • 14. Exploration of New and Potent Lead Molecules Against CAAX Prenyl Protease I of Leishmania donovani Through Pharmacophore Based Virtual Screening Approach.
    Prabhu SV, Tiwari K, Suryanarayanan V, Dubey VK, Singh SK.
    Comb Chem High Throughput Screen; 2017 Apr 22; 20(3):255-271. PubMed ID: 28116998
    [Abstract] [Full Text] [Related]

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  • 17. Identification of Binding Mode and Prospective Structural Features of Novel Nef Protein Inhibitors as Potential Anti-HIV Drugs.
    Moonsamy S, Bhakat S, Ramesh M, Soliman ME.
    Cell Biochem Biophys; 2017 Mar 22; 75(1):49-64. PubMed ID: 27981421
    [Abstract] [Full Text] [Related]

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  • 19. Identification of novel HIV 1--protease inhibitors: application of ligand and structure based pharmacophore mapping and virtual screening.
    Yadav D, Paliwal S, Yadav R, Pal M, Pandey A.
    PLoS One; 2012 Mar 22; 7(11):e48942. PubMed ID: 23145032
    [Abstract] [Full Text] [Related]

  • 20. 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]

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