Difference between revisions of "Rizzo Lab Downloads"
From Rizzo_Lab
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*[[SB2012]] Docking Testset (Expanded version of SB2010, N=1043 systems) | *[[SB2012]] Docking Testset (Expanded version of SB2010, N=1043 systems) | ||
**Database and sample input files to test pose reproduction and crossdocking. | **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) | *[[SB2021.v1]] Docking Testset (Expanded version of SB2021, N=1174 systems) | ||
**Database of files required for pose reproduction and crossdocking. | **Database of files required for pose reproduction and crossdocking. | ||
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.
