Difference between revisions of "Rizzo Lab Downloads"

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*[[SB2012 "SB2012 Docking Database"]]
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*[[DGHYD]] Hydration Testset (N=513 systems)
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**Database of small molecules with experimental free energies of hydration to test implicit solvation models.  See reference:
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**Rizzo, R. C.; Aynechi, T.; Case, D. A.; Kuntz, I. D. Estimation of Absolute Free Energies of Hydration Using Continuum Methods:  Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions. ''J. Chem. Theory Comput.'', '''2006''', ''2'', 128-139  [http://pubs.acs.org/doi/abs/10.1021/ct050097l]
  
*SB2010 Docking Database [[SB2010]]
 
Mukerjee et al JCIM 2010    [http://pubs.acs.org/doi/abs/10.1021/ci1001982  JCIM]
 
  
*Free Energy of Hydration Test-set - [[Coming Soon]]  [http://pubs.acs.org/doi/abs/10.1021/ct050097l  JCTC]
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*[[SB2010]] Docking Testset (N=780 systems)
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**Database and sample input files to test pose reproduction and crossdocking. See reference:
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**Mukherjee, S.; Balius, T.E.; Rizzo, R. C. Docking Validation Resources: Protein Family and Ligand Flexibility Experiments. ''J. Chem. Inf. Model'', '''2010''', ''50'', 1986-2000  [http://pubs.acs.org/doi/abs/10.1021/ci1001982]
  
*De novo Ligand Construction Downloads - Coming Soon
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*[[SB2012]] Docking Testset (Expanded version of SB2010, N=1043 systems)
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**Database and sample input files to test pose reproduction and crossdocking.

Latest revision as of 17:29, 20 November 2013

  • DGHYD Hydration Testset (N=513 systems)
    • Database of small molecules with experimental free energies of hydration to test implicit solvation models. See reference:
    • Rizzo, R. C.; Aynechi, T.; Case, D. A.; Kuntz, I. D. Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions. J. Chem. Theory Comput., 2006, 2, 128-139 [1]


  • SB2010 Docking Testset (N=780 systems)
    • Database and sample input files to test pose reproduction and crossdocking. See reference:
    • Mukherjee, S.; Balius, T.E.; Rizzo, R. C. Docking Validation Resources: Protein Family and Ligand Flexibility Experiments. J. Chem. Inf. Model, 2010, 50, 1986-2000 [2]


  • SB2012 Docking Testset (Expanded version of SB2010, N=1043 systems)
    • Database and sample input files to test pose reproduction and crossdocking.