Difference between revisions of "Rizzo Lab Downloads"

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== SB2010 Docking Resource ==
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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]
  
{| border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:60%"
 
|- style="background:lightblue"
 
! style="width:50%" !|Resource
 
! style="width:50%" !|Filename
 
|-
 
|  Receptors and Ligands
 
|| [http://george.ams.sunysb.edu/SB2010/SB2010.05.19_rec.lig.tar.gz SB2010.05.19_rec.lig.tar.gz]
 
|-
 
|  Spheres and Grids
 
|| [http://george.ams.sunysb.edu/SB2010/SB2010.05.19_sph.grid.tar.gz SB2010.05.19_sph.grid.tar.gz]
 
|}
 
  
Please contact [[Image:Sudipto.email.png]] if you face any problems.
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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]
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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.
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*[[SB2021.v1]] Docking Testset (Expanded version of SB2021, N=1174 systems)
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**Database of files required for pose reproduction and crossdocking.

Latest revision as of 18:13, 18 November 2021

  • 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.


  • SB2021.v1 Docking Testset (Expanded version of SB2021, N=1174 systems)
    • Database of files required for pose reproduction and crossdocking.