Difference between revisions of "Rizzo Lab Downloads"

From Rizzo_Lab
Jump to: navigation, search
 
 
(95 intermediate revisions by 5 users not shown)
Line 1: Line 1:
 +
*[[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  [http://pubs.acs.org/doi/abs/10.1021/ct050097l]
  
  
 +
*[[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  [http://pubs.acs.org/doi/abs/10.1021/ci1001982]
  
== The Download Wiki is under construction ==
+
 
 +
*[[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.

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.