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Journal Abstract Search

869 related items for PubMed ID: 18465849

  • 1. Investigation of MM-PBSA rescoring of docking poses.
    Thompson DC, Humblet C, Joseph-McCarthy D.
    J Chem Inf Model; 2008 May; 48(5):1081-91. PubMed ID: 18465849
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  • 2. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors.
    Ferrari AM, Degliesposti G, Sgobba M, Rastelli G.
    Bioorg Med Chem; 2007 Dec 15; 15(24):7865-77. PubMed ID: 17870536
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  • 4. 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
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  • 7. 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
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  • 8. Assessing scoring functions for protein-ligand interactions.
    Ferrara P, Gohlke H, Price DJ, Klebe G, Brooks CL.
    J Med Chem; 2004 Jun 03; 47(12):3032-47. PubMed ID: 15163185
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  • 9. 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 03; 49(6):1455-74. PubMed ID: 19476350
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  • 10. Docking ligands into flexible and solvated macromolecules. 5. Force-field-based prediction of binding affinities of ligands to proteins.
    Englebienne P, Moitessier N.
    J Chem Inf Model; 2009 Nov 03; 49(11):2564-71. PubMed ID: 19928836
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  • 13. Structural artifacts in protein-ligand X-ray structures: implications for the development of docking scoring functions.
    Søndergaard CR, Garrett AE, Carstensen T, Pollastri G, Nielsen JE.
    J Med Chem; 2009 Sep 24; 52(18):5673-84. PubMed ID: 19711919
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  • 14. Using buriedness to improve discrimination between actives and inactives in docking.
    O'Boyle NM, Brewerton SC, Taylor R.
    J Chem Inf Model; 2008 Jun 24; 48(6):1269-78. PubMed ID: 18533645
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  • 20. Beware of machine learning-based scoring functions-on the danger of developing black boxes.
    Gabel J, Desaphy J, Rognan D.
    J Chem Inf Model; 2014 Oct 27; 54(10):2807-15. PubMed ID: 25207678
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