Difference between revisions of "Rizzo Lab Downloads"
From Rizzo_Lab
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| − | *[[DGHYD]] Hydration | + | |
| − | **Database to test implicit solvation models. See reference: | + | |
| + | *[[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] | **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 | + | *[[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] | **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] | ||
| − | *[[SB2012]] Docking | + | *[[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=1172 systems) --> | ||
| + | <!--**Database of files required for pose reproduction and crossdocking.--> | ||
| + | |||
| + | For lab members: The path to upload downloadable files on the Ringo server is found at | ||
| + | /export/home/Downloads_path.txt | ||
Latest revision as of 12:52, 19 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.
For lab members: The path to upload downloadable files on the Ringo server is found at
/export/home/Downloads_path.txt
