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Journal Abstract Search

270 related items for PubMed ID: 15185333

  • 41. Ab initio and DFT study of the geometric structures and static dipole (hyper)polarizabilities of aromatic anions.
    Castellano O, Bermúdez Y, Giffard M, Mabon G, Cubillan N, Sylla M, Nguyen-Phu X, Hinchliffe A, Soscún H.
    J Phys Chem A; 2005 Nov 17; 109(45):10380-7. PubMed ID: 16833334
    [Abstract] [Full Text] [Related]

  • 42. Prediction of bond dissociation enthalpy of antioxidant phenols by support vector machine.
    Nantasenamat C, Isarankura-Na-Ayudhya C, Naenna T, Prachayasittikul V.
    J Mol Graph Model; 2008 Sep 17; 27(2):188-96. PubMed ID: 18499490
    [Abstract] [Full Text] [Related]

  • 43. Pharmacophore-based 3D-QSAR of HIF-1 inhibitors.
    Chung JY, Pasha FA, Cho SJ, Won M, Lee JJ, Lee K.
    Arch Pharm Res; 2009 Mar 17; 32(3):317-23. PubMed ID: 19387572
    [Abstract] [Full Text] [Related]

  • 44. A comparative study of semiempirical, ab initio, and DFT methods in evaluating metal-ligand bond strength, proton affinity, and interactions between first and second shell ligands in Zn-biomimetic complexes.
    Frison G, Ohanessian G.
    J Comput Chem; 2008 Feb 17; 29(3):416-33. PubMed ID: 17631650
    [Abstract] [Full Text] [Related]

  • 45. The prediction of (1)H chemical shifts in amines: a semiempirical and ab initio investigation.
    Basso EA, Gauze GF, Abraham RJ.
    Magn Reson Chem; 2007 Sep 17; 45(9):749-57. PubMed ID: 17640030
    [Abstract] [Full Text] [Related]

  • 46. 3D-QSAR studies of farnesyltransferase inhibitors: a comparative molecular field analysis approach.
    Puntambekar D, Giridhar R, Yadav MR.
    Bioorg Med Chem Lett; 2006 Apr 01; 16(7):1821-7. PubMed ID: 16455255
    [Abstract] [Full Text] [Related]

  • 47. CoMFA study of piperidine analogues of cocaine at the dopamine transporter: exploring the binding mode of the 3 alpha-substituent of the piperidine ring using pharmacophore-based flexible alignment.
    Yuan H, Kozikowski AP, Petukhov PA.
    J Med Chem; 2004 Dec 02; 47(25):6137-43. PubMed ID: 15566285
    [Abstract] [Full Text] [Related]

  • 48. A new force field (ECEPP-05) for peptides, proteins, and organic molecules.
    Arnautova YA, Jagielska A, Scheraga HA.
    J Phys Chem B; 2006 Mar 16; 110(10):5025-44. PubMed ID: 16526746
    [Abstract] [Full Text] [Related]

  • 49. The application of 3D-QSAR studies for novel cannabinoid ligands substituted at the C1' position of the alkyl side chain on the structural requirements for binding to cannabinoid receptors CB1 and CB2.
    Durdagi S, Kapou A, Kourouli T, Andreou T, Nikas SP, Nahmias VR, Papahatjis DP, Papadopoulos MG, Mavromoustakos T.
    J Med Chem; 2007 Jun 14; 50(12):2875-85. PubMed ID: 17521177
    [Abstract] [Full Text] [Related]

  • 50. Ordinal classification using Comparative Molecular Field Analysis.
    Ohgaru T, Shimizu R, Okamoto K, Kawase M, Shirakuni Y, Nishikiori R, Takagi T.
    J Chem Inf Model; 2008 Jan 14; 48(1):207-12. PubMed ID: 18161957
    [Abstract] [Full Text] [Related]

  • 51. Exploring predictive QSAR models for hepatocyte toxicity of phenols using QTMS descriptors.
    Roy K, Popelier PL.
    Bioorg Med Chem Lett; 2008 Apr 15; 18(8):2604-9. PubMed ID: 18378448
    [Abstract] [Full Text] [Related]

  • 52. CoMFA and CoMSIA 3D QSAR analysis on N1-arylsulfonylindole compounds as 5-HT6 antagonists.
    Doddareddy MR, Cho YS, Koh HY, Pae AN.
    Bioorg Med Chem; 2004 Aug 01; 12(15):3977-85. PubMed ID: 15246074
    [Abstract] [Full Text] [Related]

  • 53. Synthesis, biological evaluation, and three-dimensional in silico pharmacophore model for sigma(1) receptor ligands based on a series of substituted benzo[d]oxazol-2(3H)-one derivatives.
    Zampieri D, Mamolo MG, Laurini E, Florio C, Zanette C, Fermeglia M, Posocco P, Paneni MS, Pricl S, Vio L.
    J Med Chem; 2009 Sep 10; 52(17):5380-93. PubMed ID: 19673530
    [Abstract] [Full Text] [Related]

  • 54. Ligand-based CoMFA and CoMSIA studies on chromone derivatives as radical scavengers.
    Phosrithong N, Ungwitayatorn J.
    Bioorg Chem; 2013 Aug 10; 49():9-15. PubMed ID: 23838011
    [Abstract] [Full Text] [Related]

  • 55. A comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of anthranilamide derivatives that are multidrug resistance modulators.
    Labrie P, Maddaford SP, Fortin S, Rakhit S, Kotra LP, Gaudreault RC.
    J Med Chem; 2006 Dec 28; 49(26):7646-60. PubMed ID: 17181148
    [Abstract] [Full Text] [Related]

  • 56. Molecular recognition mechanism of FK506 binding protein: an all-electron fragment molecular orbital study.
    Nakanishi I, Fedorov DG, Kitaura K.
    Proteins; 2007 Jul 01; 68(1):145-58. PubMed ID: 17387719
    [Abstract] [Full Text] [Related]

  • 57. Modeling ligand-receptor interaction for some MHC class II HLA-DR4 peptide mimetic inhibitors using several molecular docking and 3D QSAR techniques.
    Wei HY, Tsai KC, Lin TH.
    J Chem Inf Model; 2005 Jul 01; 45(5):1343-51. PubMed ID: 16180911
    [Abstract] [Full Text] [Related]

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