Difference between revisions of "Rizzo Lab Downloads"
From Rizzo_Lab
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*[[Free Energy of Hydration Test-set]] | *[[Free Energy of Hydration Test-set]] | ||
| − | **Rizzo, Aynechi, Case, and | + | **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] |
Revision as of 09:15, 20 November 2013
- Free Energy of Hydration Test-set
- 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 Database (N=780 systems)
- Mukerjee, Balius, and Rizzo JCIM 2010 50 (11), 1986-2000 [2]
- SB2012 Docking Database (Expanded testset N=1043 systems)
- De novo Ligand Construction Downloads - Coming Soon
