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Journal Abstract Search

287 related items for PubMed ID: 18489083

  • 1. FieldChopper, a new tool for automatic model generation and virtual screening based on molecular fields.
    Kalliokoski T, Ronkko T, Poso A.
    J Chem Inf Model; 2008 Jun; 48(6):1131-7. PubMed ID: 18489083
    [Abstract] [Full Text] [Related]

  • 2. Critical comparison of virtual screening methods against the MUV data set.
    Tiikkainen P, Markt P, Wolber G, Kirchmair J, Distinto S, Poso A, Kallioniemi O.
    J Chem Inf Model; 2009 Oct; 49(10):2168-78. PubMed ID: 19799417
    [Abstract] [Full Text] [Related]

  • 3. Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures.
    Hert J, Willett P, Wilton DJ, Acklin P, Azzaoui K, Jacoby E, Schuffenhauer A.
    Org Biomol Chem; 2004 Nov 21; 2(22):3256-66. PubMed ID: 15534703
    [Abstract] [Full Text] [Related]

  • 4. 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]

  • 5. Considerations in compound database preparation--"hidden" impact on virtual screening results.
    Knox AJ, Meegan MJ, Carta G, Lloyd DG.
    J Chem Inf Model; 2005 Oct 01; 45(6):1908-19. PubMed ID: 16309298
    [Abstract] [Full Text] [Related]

  • 6. Unconventional 2D shape similarity method affords comparable enrichment as a 3D shape method in virtual screening experiments.
    Ebalunode JO, Zheng W.
    J Chem Inf Model; 2009 Jun 01; 49(6):1313-20. PubMed ID: 19480404
    [Abstract] [Full Text] [Related]

  • 7. LigMatch: a multiple structure-based ligand matching method for 3D virtual screening.
    Kinnings SL, Jackson RM.
    J Chem Inf Model; 2009 Sep 01; 49(9):2056-66. PubMed ID: 19685924
    [Abstract] [Full Text] [Related]

  • 8. New scoring functions for virtual screening from molecular dynamics simulations with a quantum-refined force-field (QRFF-MD). Application to cyclin-dependent kinase 2.
    Ferrara P, Curioni A, Vangrevelinghe E, Meyer T, Mordasini T, Andreoni W, Acklin P, Jacoby E.
    J Chem Inf Model; 2006 Sep 01; 46(1):254-63. PubMed ID: 16426061
    [Abstract] [Full Text] [Related]

  • 9. A discussion of measures of enrichment in virtual screening: comparing the information content of descriptors with increasing levels of sophistication.
    Bender A, Glen RC.
    J Chem Inf Model; 2005 Sep 01; 45(5):1369-75. PubMed ID: 16180913
    [Abstract] [Full Text] [Related]

  • 10. Ligand-target interaction-based weighting of substructures for virtual screening.
    Crisman TJ, Sisay MT, Bajorath J.
    J Chem Inf Model; 2008 Oct 01; 48(10):1955-64. PubMed ID: 18821751
    [Abstract] [Full Text] [Related]

  • 11. Novel 2D fingerprints for ligand-based virtual screening.
    Ewing T, Baber JC, Feher M.
    J Chem Inf Model; 2006 Oct 01; 46(6):2423-31. PubMed ID: 17125184
    [Abstract] [Full Text] [Related]

  • 12. Efficient virtual screening using multiple protein conformations described as negative images of the ligand-binding site.
    Virtanen SI, Pentikäinen OT.
    J Chem Inf Model; 2010 Jun 28; 50(6):1005-11. PubMed ID: 20504004
    [Abstract] [Full Text] [Related]

  • 13. Comprehensive comparison of ligand-based virtual screening tools against the DUD data set reveals limitations of current 3D methods.
    Venkatraman V, Pérez-Nueno VI, Mavridis L, Ritchie DW.
    J Chem Inf Model; 2010 Dec 27; 50(12):2079-93. PubMed ID: 21090728
    [Abstract] [Full Text] [Related]

  • 14. Computer design of bioactive molecules: a method for receptor-based de novo ligand design.
    Moon JB, Howe WJ.
    Proteins; 1991 Dec 27; 11(4):314-28. PubMed ID: 1758885
    [Abstract] [Full Text] [Related]

  • 15. Optimization of the MAD algorithm for virtual screening.
    Eckert H, Bajorath J.
    Methods Mol Biol; 2008 Dec 27; 453():349-62. PubMed ID: 18712313
    [Abstract] [Full Text] [Related]

  • 16. BRUTUS: optimization of a grid-based similarity function for rigid-body molecular superposition. 1. Alignment and virtual screening applications.
    Tervo AJ, Rönkkö T, Nyrönen TH, Poso A.
    J Med Chem; 2005 Jun 16; 48(12):4076-86. PubMed ID: 15943481
    [Abstract] [Full Text] [Related]

  • 17. Novel technologies for virtual screening.
    Lengauer T, Lemmen C, Rarey M, Zimmermann M.
    Drug Discov Today; 2004 Jan 01; 9(1):27-34. PubMed ID: 14761803
    [Abstract] [Full Text] [Related]

  • 18. A new method for in-silico drug screening and similarity search using molecular dynamics maximum volume overlap (MD-MVO) method.
    Fukunishi Y, Nakamura H.
    J Mol Graph Model; 2009 Jan 01; 27(5):628-36. PubMed ID: 19046907
    [Abstract] [Full Text] [Related]

  • 19. Similarity search profiles as a diagnostic tool for the analysis of virtual screening calculations.
    Xue L, Godden JW, Stahura FL, Bajorath J.
    J Chem Inf Comput Sci; 2004 Jan 01; 44(4):1275-81. PubMed ID: 15272835
    [Abstract] [Full Text] [Related]

  • 20. Bayesian screening for active compounds in high-dimensional chemical spaces combining property descriptors and molecular fingerprints.
    Vogt M, Bajorath J.
    Chem Biol Drug Des; 2008 Jan 01; 71(1):8-14. PubMed ID: 18069988
    [Abstract] [Full Text] [Related]

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