Difference between revisions of "Rizzo Lab Downloads"
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Revision as of 19:34, 13 February 2024
- 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.
