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Journal Abstract Search

331 related items for PubMed ID: 18556228

  • 1. Fingerprint-based clustering applied to define a QSAR model use radius.
    Sprous DG.
    J Mol Graph Model; 2008 Sep; 27(2):225-32. PubMed ID: 18556228
    [Abstract] [Full Text] [Related]

  • 2. Ligand-based virtual screening and in silico design of new antimalarial compounds using nonstochastic and stochastic total and atom-type quadratic maps.
    Marrero-Ponce Y, Iyarreta-Veitía M, Montero-Torres A, Romero-Zaldivar C, Brandt CA, Avila PE, Kirchgatter K, Machado Y.
    J Chem Inf Model; 2005 Sep; 45(4):1082-100. PubMed ID: 16045304
    [Abstract] [Full Text] [Related]

  • 3. Kinase inhibitor recognition by use of a multivariable QSAR model.
    Sprous DG, Zhang J, Zhang L, Wang Z, Tepper MA.
    J Mol Graph Model; 2006 Jan; 24(4):278-95. PubMed ID: 16253531
    [Abstract] [Full Text] [Related]

  • 4. Unified QSAR approach to antimicrobials. Part 3: first multi-tasking QSAR model for input-coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds.
    Prado-Prado FJ, González-Díaz H, de la Vega OM, Ubeira FM, Chou KC.
    Bioorg Med Chem; 2008 Jun 01; 16(11):5871-80. PubMed ID: 18485714
    [Abstract] [Full Text] [Related]

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  • 6. Predicting antitrichomonal activity: a computational screening using atom-based bilinear indices and experimental proofs.
    Marrero-Ponce Y, Meneses-Marcel A, Castillo-Garit JA, Machado-Tugores Y, Escario JA, Barrio AG, Pereira DM, Nogal-Ruiz JJ, Arán VJ, Martínez-Fernández AR, Torrens F, Rotondo R, Ibarra-Velarde F, Alvarado YJ.
    Bioorg Med Chem; 2006 Oct 01; 14(19):6502-24. PubMed ID: 16875830
    [Abstract] [Full Text] [Related]

  • 7. Application of predictive QSAR models to database mining: identification and experimental validation of novel anticonvulsant compounds.
    Shen M, Béguin C, Golbraikh A, Stables JP, Kohn H, Tropsha A.
    J Med Chem; 2004 Apr 22; 47(9):2356-64. PubMed ID: 15084134
    [Abstract] [Full Text] [Related]

  • 8. Constructing plasma protein binding model based on a combination of cluster analysis and 4D-fingerprint molecular similarity analyses.
    Liu J, Yang L, Li Y, Pan D, Hopfinger AJ.
    Bioorg Med Chem; 2006 Feb 01; 14(3):611-21. PubMed ID: 16214346
    [Abstract] [Full Text] [Related]

  • 9. Receptor-based 3D-QSAR studies of checkpoint Wee1 kinase inhibitors.
    Wichapong K, Lindner M, Pianwanit S, Kokpol S, Sippl W.
    Eur J Med Chem; 2009 Apr 01; 44(4):1383-95. PubMed ID: 18976834
    [Abstract] [Full Text] [Related]

  • 10. A simple clustering technique to improve QSAR model selection and predictivity: application to a receptor independent 4D-QSAR analysis of cyclic urea derived inhibitors of HIV-1 protease.
    Senese CL, Hopfinger AJ.
    J Chem Inf Comput Sci; 2003 Apr 01; 43(6):2180-93. PubMed ID: 14632470
    [Abstract] [Full Text] [Related]

  • 11. Modeling of p38 mitogen-activated protein kinase inhibitors using the Catalyst HypoGen and k-nearest neighbor QSAR methods.
    Xiao Z, Varma S, Xiao YD, Tropsha A.
    J Mol Graph Model; 2004 Oct 01; 23(2):129-38. PubMed ID: 15363455
    [Abstract] [Full Text] [Related]

  • 12. Random or rational design? Evaluation of diverse compound subsets from chemical structure databases.
    Pötter T, Matter H.
    J Med Chem; 1998 Feb 12; 41(4):478-88. PubMed ID: 9484498
    [Abstract] [Full Text] [Related]

  • 13. Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection.
    Tetko IV, Sushko I, Pandey AK, Zhu H, Tropsha A, Papa E, Oberg T, Todeschini R, Fourches D, Varnek A.
    J Chem Inf Model; 2008 Sep 12; 48(9):1733-46. PubMed ID: 18729318
    [Abstract] [Full Text] [Related]

  • 14. Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks.
    Prado-Prado FJ, Martinez de la Vega O, Uriarte E, Ubeira FM, Chou KC, González-Díaz H.
    Bioorg Med Chem; 2009 Jan 15; 17(2):569-75. PubMed ID: 19112024
    [Abstract] [Full Text] [Related]

  • 15. QSAR models for predicting the similarity in binding profiles for pairs of protein kinases and the variation of models between experimental data sets.
    Sheridan RP, Nam K, Maiorov VN, McMasters DR, Cornell WD.
    J Chem Inf Model; 2009 Aug 15; 49(8):1974-85. PubMed ID: 19639957
    [Abstract] [Full Text] [Related]

  • 16. Novel inhibitors of human histone deacetylase (HDAC) identified by QSAR modeling of known inhibitors, virtual screening, and experimental validation.
    Tang H, Wang XS, Huang XP, Roth BL, Butler KV, Kozikowski AP, Jung M, Tropsha A.
    J Chem Inf Model; 2009 Feb 15; 49(2):461-76. PubMed ID: 19182860
    [Abstract] [Full Text] [Related]

  • 17. Treating chemical diversity in QSAR analysis: modeling diverse HIV-1 integrase inhibitors using 4D fingerprints.
    Iyer M, Hopfinger AJ.
    J Chem Inf Model; 2007 Feb 15; 47(5):1945-60. PubMed ID: 17661457
    [Abstract] [Full Text] [Related]

  • 18. kappa Nearest neighbors QSAR modeling as a variational problem: theory and applications.
    Itskowitz P, Tropsha A.
    J Chem Inf Model; 2005 Feb 15; 45(3):777-85. PubMed ID: 15921467
    [Abstract] [Full Text] [Related]

  • 19. Dragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays.
    Casañola-Martín GM, Marrero-Ponce Y, Khan MT, Ather A, Khan KM, Torrens F, Rotondo R.
    Eur J Med Chem; 2007 Feb 15; 42(11-12):1370-81. PubMed ID: 17637486
    [Abstract] [Full Text] [Related]

  • 20. Kinase-kernel models: accurate in silico screening of 4 million compounds across the entire human kinome.
    Martin E, Mukherjee P.
    J Chem Inf Model; 2012 Jan 23; 52(1):156-70. PubMed ID: 22133092
    [Abstract] [Full Text] [Related]

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