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Journal Abstract Search

143 related items for PubMed ID: 12502357

  • 1. Surface descriptors for protein-ligand affinity prediction.
    Zamora I, Oprea T, Cruciani G, Pastor M, Ungell AL.
    J Med Chem; 2003 Jan 02; 46(1):25-33. PubMed ID: 12502357
    [Abstract] [Full Text] [Related]

  • 2. A novel method for protein-ligand binding affinity prediction and the related descriptors exploration.
    Li S, Xi L, Wang C, Li J, Lei B, Liu H, Yao X.
    J Comput Chem; 2009 Apr 30; 30(6):900-9. PubMed ID: 18785151
    [Abstract] [Full Text] [Related]

  • 3. ADME evaluation in drug discovery. 5. Correlation of Caco-2 permeation with simple molecular properties.
    Hou TJ, Zhang W, Xia K, Qiao XB, Xu XJ.
    J Chem Inf Comput Sci; 2004 Apr 30; 44(5):1585-600. PubMed ID: 15446816
    [Abstract] [Full Text] [Related]

  • 4. Rough set-based proteochemometrics modeling of G-protein-coupled receptor-ligand interactions.
    Strömbergsson H, Prusis P, Midelfart H, Lapinsh M, Wikberg JE, Komorowski J.
    Proteins; 2006 Apr 01; 63(1):24-34. PubMed ID: 16435365
    [Abstract] [Full Text] [Related]

  • 5. Three-dimensional quantitative structure activity relationship computational approaches for prediction of human in vitro intrinsic clearance.
    Ekins S, Obach RS.
    J Pharmacol Exp Ther; 2000 Nov 01; 295(2):463-73. PubMed ID: 11046077
    [Abstract] [Full Text] [Related]

  • 6. Generalized modeling of enzyme-ligand interactions using proteochemometrics and local protein substructures.
    Strömbergsson H, Kryshtafovych A, Prusis P, Fidelis K, Wikberg JE, Komorowski J, Hvidsten TR.
    Proteins; 2006 Nov 15; 65(3):568-79. PubMed ID: 16948162
    [Abstract] [Full Text] [Related]

  • 7. Characterization of a ligand-receptor binding event using receptor-dependent four-dimensional quantitative structure-activity relationship analysis.
    Pan D, Liu J, Senese C, Hopfinger AJ, Tseng Y.
    J Med Chem; 2004 Jun 03; 47(12):3075-88. PubMed ID: 15163189
    [Abstract] [Full Text] [Related]

  • 8. Predicting penetration across the blood-brain barrier from simple descriptors and fragmentation schemes.
    Zhao YH, Abraham MH, Ibrahim A, Fish PV, Cole S, Lewis ML, de Groot MJ, Reynolds DP.
    J Chem Inf Model; 2007 Jun 03; 47(1):170-5. PubMed ID: 17238262
    [Abstract] [Full Text] [Related]

  • 9. QSAR models for the human H(+)/peptide symporter, hPEPT1: affinity prediction using alignment-independent descriptors.
    Larsen SB, Jørgensen FS, Olsen L.
    J Chem Inf Model; 2008 Jan 03; 48(1):233-41. PubMed ID: 18092768
    [Abstract] [Full Text] [Related]

  • 10. QSAR study of a large set of 3-pyridyl ethers as ligands of the alpha4beta2 nicotinic acetylcholine receptor.
    Zhang H, Li H, Ma Q.
    J Mol Graph Model; 2007 Jul 03; 26(1):226-35. PubMed ID: 17208024
    [Abstract] [Full Text] [Related]

  • 11. Combinatorial QSAR modeling of specificity and subtype selectivity of ligands binding to serotonin receptors 5HT1E and 5HT1F.
    Wang XS, Tang H, Golbraikh A, Tropsha A.
    J Chem Inf Model; 2008 May 03; 48(5):997-1013. PubMed ID: 18470978
    [Abstract] [Full Text] [Related]

  • 12. Investigation of multi-modal high-salt binding ion-exchange chromatography using quantitative structure-property relationship modeling.
    Yang T, Breneman CM, Cramer SM.
    J Chromatogr A; 2007 Dec 14; 1175(1):96-105. PubMed ID: 17991474
    [Abstract] [Full Text] [Related]

  • 13. 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 14; 29(2):214-20. PubMed ID: 20637670
    [Abstract] [Full Text] [Related]

  • 14. Investigation of protein retention and selectivity in HIC systems using quantitative structure retention relationship models.
    Ladiwala A, Xia F, Luo Q, Breneman CM, Cramer SM.
    Biotechnol Bioeng; 2006 Apr 05; 93(5):836-50. PubMed ID: 16276531
    [Abstract] [Full Text] [Related]

  • 15. Chemometric studies on the bactericidal activity of quinolones via an extended VolSurf approach.
    Cianchetta G, Mannhold R, Cruciani G, Baroni M, Cecchetti V.
    J Med Chem; 2004 Jun 03; 47(12):3193-201. PubMed ID: 15163198
    [Abstract] [Full Text] [Related]

  • 16. Virtual screening for aryl hydrocarbon receptor binding prediction.
    Lo Piparo E, Koehler K, Chana A, Benfenati E.
    J Med Chem; 2006 Sep 21; 49(19):5702-9. PubMed ID: 16970396
    [Abstract] [Full Text] [Related]

  • 17. A critical assessment of docking programs and scoring functions.
    Warren GL, Andrews CW, Capelli AM, Clarke B, LaLonde J, Lambert MH, Lindvall M, Nevins N, Semus SF, Senger S, Tedesco G, Wall ID, Woolven JM, Peishoff CE, Head MS.
    J Med Chem; 2006 Oct 05; 49(20):5912-31. PubMed ID: 17004707
    [Abstract] [Full Text] [Related]

  • 18. Combinatorial QSAR modeling of P-glycoprotein substrates.
    de Cerqueira Lima P, Golbraikh A, Oloff S, Xiao Y, Tropsha A.
    J Chem Inf Model; 2006 Oct 05; 46(3):1245-54. PubMed ID: 16711744
    [Abstract] [Full Text] [Related]

  • 19. Modeling the ligand-receptor interaction for a series of inhibitors of the capsid protein of enterovirus 71 using several three-dimensional quantitative structure-activity relationship techniques.
    Ke YY, Lin TH.
    J Med Chem; 2006 Jul 27; 49(15):4517-25. PubMed ID: 16854057
    [Abstract] [Full Text] [Related]

  • 20. Computational prediction of oral drug absorption based on absorption rate constants in humans.
    Linnankoski J, Mäkelä JM, Ranta VP, Urtti A, Yliperttula M.
    J Med Chem; 2006 Jun 15; 49(12):3674-81. PubMed ID: 16759110
    [Abstract] [Full Text] [Related]

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