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Pubmed for Handhelds

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Journal Abstract Search

193 related items for PubMed ID: 22576241

  • 1. Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide.
    Repasky MP, Murphy RB, Banks JL, Greenwood JR, Tubert-Brohman I, Bhat S, Friesner RA.
    J Comput Aided Mol Des; 2012 Jun; 26(6):787-99. PubMed ID: 22576241
    [Abstract] [Full Text] [Related]

  • 2. Docking and scoring with ICM: the benchmarking results and strategies for improvement.
    Neves MA, Totrov M, Abagyan R.
    J Comput Aided Mol Des; 2012 Jun; 26(6):675-86. PubMed ID: 22569591
    [Abstract] [Full Text] [Related]

  • 3. Evaluation of DOCK 6 as a pose generation and database enrichment tool.
    Brozell SR, Mukherjee S, Balius TE, Roe DR, Case DA, Rizzo RC.
    J Comput Aided Mol Des; 2012 Jun; 26(6):749-73. PubMed ID: 22569593
    [Abstract] [Full Text] [Related]

  • 4. Lead Finder docking and virtual screening evaluation with Astex and DUD test sets.
    Novikov FN, Stroylov VS, Zeifman AA, Stroganov OV, Kulkov V, Chilov GG.
    J Comput Aided Mol Des; 2012 Jun; 26(6):725-35. PubMed ID: 22569592
    [Abstract] [Full Text] [Related]

  • 5. Virtual fragment docking by Glide: a validation study on 190 protein-fragment complexes.
    Sándor M, Kiss R, Keseru GM.
    J Chem Inf Model; 2010 Jun 28; 50(6):1165-72. PubMed ID: 20459088
    [Abstract] [Full Text] [Related]

  • 6. Surflex-Dock: Docking benchmarks and real-world application.
    Spitzer R, Jain AN.
    J Comput Aided Mol Des; 2012 Jun 28; 26(6):687-99. PubMed ID: 22569590
    [Abstract] [Full Text] [Related]

  • 7. Variability in docking success rates due to dataset preparation.
    Corbeil CR, Williams CI, Labute P.
    J Comput Aided Mol Des; 2012 Jun 28; 26(6):775-86. PubMed ID: 22566074
    [Abstract] [Full Text] [Related]

  • 8. GLIMPSED: An Improved Docking Protocol for Cognate Docking.
    Rizzi A, Ciacci A, Capelli AM.
    Mol Inform; 2016 Sep 28; 35(8-9):350-7. PubMed ID: 27546039
    [Abstract] [Full Text] [Related]

  • 9. Biased retrieval of chemical series in receptor-based virtual screening.
    Brooijmans N, Cross JB, Humblet C.
    J Comput Aided Mol Des; 2010 Dec 28; 24(12):1053-62. PubMed ID: 21053053
    [Abstract] [Full Text] [Related]

  • 10. Comparison of several molecular docking programs: pose prediction and virtual screening accuracy.
    Cross JB, Thompson DC, Rai BK, Baber JC, Fan KY, Hu Y, Humblet C.
    J Chem Inf Model; 2009 Jun 28; 49(6):1455-74. PubMed ID: 19476350
    [Abstract] [Full Text] [Related]

  • 11. Protein-ligand docking against non-native protein conformers.
    Verdonk ML, Mortenson PN, Hall RJ, Hartshorn MJ, Murray CW.
    J Chem Inf Model; 2008 Nov 28; 48(11):2214-25. PubMed ID: 18954138
    [Abstract] [Full Text] [Related]

  • 12. Flexible ligand docking with Glide.
    Repasky MP, Shelley M, Friesner RA.
    Curr Protoc Bioinformatics; 2007 Jun 28; Chapter 8():Unit 8.12. PubMed ID: 18428795
    [Abstract] [Full Text] [Related]

  • 13. WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand-Receptor Docking.
    Murphy RB, Repasky MP, Greenwood JR, Tubert-Brohman I, Jerome S, Annabhimoju R, Boyles NA, Schmitz CD, Abel R, Farid R, Friesner RA.
    J Med Chem; 2016 May 12; 59(9):4364-84. PubMed ID: 27054459
    [Abstract] [Full Text] [Related]

  • 14. Tautomer preference in PDB complexes and its impact on structure-based drug discovery.
    Milletti F, Vulpetti A.
    J Chem Inf Model; 2010 Jun 28; 50(6):1062-74. PubMed ID: 20515065
    [Abstract] [Full Text] [Related]

  • 15. A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance.
    Perola E, Walters WP, Charifson PS.
    Proteins; 2004 Aug 01; 56(2):235-49. PubMed ID: 15211508
    [Abstract] [Full Text] [Related]

  • 16. Toward fully automated high performance computing drug discovery: a massively parallel virtual screening pipeline for docking and molecular mechanics/generalized Born surface area rescoring to improve enrichment.
    Zhang X, Wong SE, Lightstone FC.
    J Chem Inf Model; 2014 Jan 27; 54(1):324-37. PubMed ID: 24358939
    [Abstract] [Full Text] [Related]

  • 17. The scoring bias in reverse docking and the score normalization strategy to improve success rate of target fishing.
    Luo Q, Zhao L, Hu J, Jin H, Liu Z, Zhang L.
    PLoS One; 2017 Jan 27; 12(2):e0171433. PubMed ID: 28196116
    [Abstract] [Full Text] [Related]

  • 18. Lead finder: an approach to improve accuracy of protein-ligand docking, binding energy estimation, and virtual screening.
    Stroganov OV, Novikov FN, Stroylov VS, Kulkov V, Chilov GG.
    J Chem Inf Model; 2008 Dec 27; 48(12):2371-85. PubMed ID: 19007114
    [Abstract] [Full Text] [Related]

  • 19. Ligand-Binding-Site Refinement to Generate Reliable Holo Protein Structure Conformations from Apo Structures.
    Guterres H, Park SJ, Jiang W, Im W.
    J Chem Inf Model; 2021 Jan 25; 61(1):535-546. PubMed ID: 33337877
    [Abstract] [Full Text] [Related]

  • 20. FlexAID: Revisiting Docking on Non-Native-Complex Structures.
    Gaudreault F, Najmanovich RJ.
    J Chem Inf Model; 2015 Jul 27; 55(7):1323-36. PubMed ID: 26076070
    [Abstract] [Full Text] [Related]

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