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Journal Abstract Search

210 related items for PubMed ID: 17238268

  • 1. Prediction of blood-brain partitioning and human serum albumin binding based on COSMO-RS sigma-moments.
    Wichmann K, Diedenhofen M, Klamt A.
    J Chem Inf Model; 2007; 47(1):228-33. PubMed ID: 17238268
    [Abstract] [Full Text] [Related]

  • 2. Prediction and mechanistic interpretation of human oral drug absorption using MI-QSAR analysis.
    Iyer M, Tseng YJ, Senese CL, Liu J, Hopfinger AJ.
    Mol Pharm; 2007; 4(2):218-31. PubMed ID: 17397237
    [Abstract] [Full Text] [Related]

  • 3. Prediction of aqueous solubility of drugs and pesticides with COSMO-RS.
    Klamt A, Eckert F, Hornig M, Beck ME, Bürger T.
    J Comput Chem; 2002 Jan 30; 23(2):275-81. PubMed ID: 11924739
    [Abstract] [Full Text] [Related]

  • 4. Accurate prediction of the blood-brain partitioning of a large set of solutes using ab initio calculations and genetic neural network modeling.
    Hemmateenejad B, Miri R, Safarpour MA, Mehdipour AR.
    J Comput Chem; 2006 Aug 30; 27(11):1125-35. PubMed ID: 16721721
    [Abstract] [Full Text] [Related]

  • 5. QSAR modeling of human serum protein binding with several modeling techniques utilizing structure-information representation.
    Votano JR, Parham M, Hall LM, Hall LH, Kier LB, Oloff S, Tropsha A.
    J Med Chem; 2006 Nov 30; 49(24):7169-81. PubMed ID: 17125269
    [Abstract] [Full Text] [Related]

  • 6. Prediction of blood-brain partitioning: a model based on ab initio calculated quantum chemical descriptors.
    Van Damme S, Langenaeker W, Bultinck P.
    J Mol Graph Model; 2008 Jun 30; 26(8):1223-36. PubMed ID: 18178493
    [Abstract] [Full Text] [Related]

  • 7. In silico prediction of buffer solubility based on quantum-mechanical and HQSAR- and topology-based descriptors.
    Göller AH, Hennemann M, Keldenich J, Clark T.
    J Chem Inf Model; 2006 Jun 30; 46(2):648-58. PubMed ID: 16562995
    [Abstract] [Full Text] [Related]

  • 8. QSAR models for the prediction of binding affinities to human serum albumin using the heuristic method and a support vector machine.
    Xue CX, Zhang RS, Liu HX, Yao XJ, Liu MC, Hu ZD, Fan BT.
    J Chem Inf Comput Sci; 2004 Jun 30; 44(5):1693-700. PubMed ID: 15446828
    [Abstract] [Full Text] [Related]

  • 9. COSMOfrag: a novel tool for high-throughput ADME property prediction and similarity screening based on quantum chemistry.
    Hornig M, Klamt A.
    J Chem Inf Model; 2005 Jun 30; 45(5):1169-77. PubMed ID: 16180894
    [Abstract] [Full Text] [Related]

  • 10. Investigating the utility of momentum-space descriptors for predicting blood-brain barrier penetration.
    Al-Fahemi JH, Cooper DL, Allan NL.
    J Mol Graph Model; 2007 Oct 30; 26(3):607-12. PubMed ID: 17300970
    [Abstract] [Full Text] [Related]

  • 11. Correlation of blood-brain penetration using structural descriptors.
    Katritzky AR, Kuanar M, Slavov S, Dobchev DA, Fara DC, Karelson M, Acree WE, Solov'ev VP, Varnek A.
    Bioorg Med Chem; 2006 Jul 15; 14(14):4888-917. PubMed ID: 16697202
    [Abstract] [Full Text] [Related]

  • 12. Validation of topochemical models for the prediction of permeability through the blood-brain barrier.
    Dureja H, Madan AK.
    Acta Pharm; 2007 Dec 15; 57(4):451-67. PubMed ID: 18165189
    [Abstract] [Full Text] [Related]

  • 13. Prediction of aqueous solubility based on large datasets using several QSPR models utilizing topological structure representation.
    Votano JR, Parham M, Hall LH, Kier LB, Hall LM.
    Chem Biodivers; 2004 Nov 15; 1(11):1829-41. PubMed ID: 17191819
    [Abstract] [Full Text] [Related]

  • 14. In silico ADME modelling 2: computational models to predict human serum albumin binding affinity using ant colony systems.
    Gunturi SB, Narayanan R, Khandelwal A.
    Bioorg Med Chem; 2006 Jun 15; 14(12):4118-29. PubMed ID: 16504519
    [Abstract] [Full Text] [Related]

  • 15. Insights for predicting blood-brain barrier penetration of CNS targeted molecules using QSPR approaches.
    Fan Y, Unwalla R, Denny RA, Di L, Kerns EH, Diller DJ, Humblet C.
    J Chem Inf Model; 2010 Jun 28; 50(6):1123-33. PubMed ID: 20578728
    [Abstract] [Full Text] [Related]

  • 16. On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations.
    Fayet G, Rotureau P, Joubert L, Adamo C.
    J Hazard Mater; 2009 Nov 15; 171(1-3):845-50. PubMed ID: 19616889
    [Abstract] [Full Text] [Related]

  • 17. Accurate prediction of basicity in aqueous solution with COSMO-RS.
    Eckert F, Klamt A.
    J Comput Chem; 2006 Jan 15; 27(1):11-9. PubMed ID: 16235262
    [Abstract] [Full Text] [Related]

  • 18. Prediction of blood-brain partitioning: a model based on molecular electronegativity distance vector descriptors.
    Zhang YH, Xia ZN, Qin LT, Liu SS.
    J Mol Graph Model; 2010 Sep 15; 29(2):214-20. PubMed ID: 20637670
    [Abstract] [Full Text] [Related]

  • 19. COSMOsim: bioisosteric similarity based on COSMO-RS sigma profiles.
    Thormann M, Klamt A, Hornig M, Almstetter M.
    J Chem Inf Model; 2006 Sep 15; 46(3):1040-53. PubMed ID: 16711723
    [Abstract] [Full Text] [Related]

  • 20. Prediction of non-ideal behavior of polarity/polarizability scales of solvent mixtures by integration of a novel COSMO-RS molecular descriptor and neural networks.
    Palomar J, Torrecilla JS, Lemus J, Ferro VR, Rodríguez F.
    Phys Chem Chem Phys; 2008 Oct 21; 10(39):5967-75. PubMed ID: 18825284
    [Abstract] [Full Text] [Related]

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