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848 related items for PubMed ID: 22480344

  • 1. Structure-based and multiple potential three-dimensional quantitative structure-activity relationship (SB-MP-3D-QSAR) for inhibitor design.
    Du QS, Gao J, Wei YT, Du LQ, Wang SQ, Huang RB.
    J Chem Inf Model; 2012 Apr 23; 52(4):996-1004. PubMed ID: 22480344
    [Abstract] [Full Text] [Related]

  • 2. Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR).
    Du QS, Huang RB, Wei YT, Du LQ, Chou KC.
    J Comput Chem; 2008 Jan 30; 29(2):211-9. PubMed ID: 17559075
    [Abstract] [Full Text] [Related]

  • 3. 3D QSAR and docking study of flavone derivatives as potent inhibitors of influenza H1N1 virus neuraminidase.
    Gao L, Zu M, Wu S, Liu AL, Du GH.
    Bioorg Med Chem Lett; 2011 Oct 01; 21(19):5964-70. PubMed ID: 21843936
    [Abstract] [Full Text] [Related]

  • 4. Fragment-based quantitative structure-activity relationship (FB-QSAR) for fragment-based drug design.
    Du QS, Huang RB, Wei YT, Pang ZW, Du LQ, Chou KC.
    J Comput Chem; 2009 Jan 30; 30(2):295-304. PubMed ID: 18613071
    [Abstract] [Full Text] [Related]

  • 5. Binding interaction analysis of the active site and its inhibitors for neuraminidase (N1 subtype) of human influenza virus by the integration of molecular docking, FMO calculation and 3D-QSAR CoMFA modeling.
    Zhang Q, Yang J, Liang K, Feng L, Li S, Wan J, Xu X, Yang G, Liu D, Yang S.
    J Chem Inf Model; 2008 Sep 30; 48(9):1802-12. PubMed ID: 18707092
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  • 6. Docking and 3D QSAR study of thiourea analogs as potent inhibitors of influenza virus neuraminidase.
    Sun J, Cai S, Mei H, Li J, Yan N, Wang Y.
    J Mol Model; 2010 Dec 30; 16(12):1809-18. PubMed ID: 20213331
    [Abstract] [Full Text] [Related]

  • 7. Correlation analyses on binding affinity of sialic acid analogues and anti-influenza drugs with human neuraminidase using ab initio MO calculations on their complex structures--LERE-QSAR analysis (IV).
    Hitaoka S, Matoba H, Harada M, Yoshida T, Tsuji D, Hirokawa T, Itoh K, Chuman H.
    J Chem Inf Model; 2011 Oct 24; 51(10):2706-16. PubMed ID: 21870866
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  • 8. Molecular docking and QSAR studies on substituted acyl(thio)urea and thiadiazolo [2,3-alpha] pyrimidine derivatives as potent inhibitors of influenza virus neuraminidase.
    Sun J, Cai S, Mei H, Li J, Yan N, Wang Q, Lin Z, Huo D.
    Chem Biol Drug Des; 2010 Sep 01; 76(3):245-54. PubMed ID: 20626407
    [Abstract] [Full Text] [Related]

  • 9. Docking and 3D-QSAR investigations of pyrrolidine derivatives as potent neuraminidase inhibitors.
    Sun J, Mei H.
    Chem Biol Drug Des; 2012 May 01; 79(5):863-8. PubMed ID: 22251826
    [Abstract] [Full Text] [Related]

  • 10. Prediction of ligand-receptor binding thermodynamics by free energy force field three-dimensional quantitative structure-activity relationship analysis: applications to a set of glucose analogue inhibitors of glycogen phosphorylase.
    Venkatarangan P, Hopfinger AJ.
    J Med Chem; 1999 Jun 17; 42(12):2169-79. PubMed ID: 10377222
    [Abstract] [Full Text] [Related]

  • 11. Understanding of known drug-target interactions in the catalytic pocket of neuraminidase subtype N1.
    Malaisree M, Rungrotmongkol T, Decha P, Intharathep P, Aruksakunwong O, Hannongbua S.
    Proteins; 2008 Jun 17; 71(4):1908-18. PubMed ID: 18175324
    [Abstract] [Full Text] [Related]

  • 12. Ligand aligning method for molecular docking: alignment of property-weighted vectors.
    Joung JY, Nam KY, Cho KH, No KT.
    J Chem Inf Model; 2012 Apr 23; 52(4):984-95. PubMed ID: 22471323
    [Abstract] [Full Text] [Related]

  • 13. QSAR analyses on avian influenza virus neuraminidase inhibitors using CoMFA, CoMSIA, and HQSAR.
    Zheng M, Yu K, Liu H, Luo X, Chen K, Zhu W, Jiang H.
    J Comput Aided Mol Des; 2006 Sep 23; 20(9):549-66. PubMed ID: 17103017
    [Abstract] [Full Text] [Related]

  • 14. Exploring the P2 and P3 ligand binding features for hepatitis C virus NS3 protease using some 3D QSAR techniques.
    Wei HY, Lu CS, Lin TH.
    J Mol Graph Model; 2008 Apr 23; 26(7):1131-44. PubMed ID: 18024210
    [Abstract] [Full Text] [Related]

  • 15. 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]

  • 16. Molecular design of anticancer drug leads based on three-dimensional quantitative structure-activity relationship.
    Huang XY, Shan ZJ, Zhai HL, Li LN, Zhang XY.
    J Chem Inf Model; 2011 Aug 22; 51(8):1999-2006. PubMed ID: 21755987
    [Abstract] [Full Text] [Related]

  • 17. Molecular modeling studies to characterize N-phenylpyrimidin-2-amine selectivity for CDK2 and CDK4 through 3D-QSAR and molecular dynamics simulations.
    Chohan TA, Chen JJ, Qian HY, Pan YL, Chen JZ.
    Mol Biosyst; 2016 Apr 22; 12(4):1250-68. PubMed ID: 26883408
    [Abstract] [Full Text] [Related]

  • 18. Comparative binding energy (COMBINE) analysis of influenza neuraminidase-inhibitor complexes.
    Wang T, Wade RC.
    J Med Chem; 2001 Mar 15; 44(6):961-71. PubMed ID: 11300878
    [Abstract] [Full Text] [Related]

  • 19. Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase.
    Birch L, Murray CW, Hartshorn MJ, Tickle IJ, Verdonk ML.
    J Comput Aided Mol Des; 2002 Dec 15; 16(12):855-69. PubMed ID: 12825619
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  • 20. Free-energy force-field three-dimensional quantitative structure-activity relationship analysis of a set of p38-mitogen activated protein kinase inhibitors.
    Romeiro NC, Albuquerque MG, de Alencastro RB, Ravi M, Hopfinger AJ.
    J Mol Model; 2006 Sep 15; 12(6):855-68. PubMed ID: 16541250
    [Abstract] [Full Text] [Related]

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