Difference between revisions of "SB2011 testset"
From Rizzo_Lab
(→Changelog from SB2010 (Work in progress)) |
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* All protocols now use amber 11 instead of 8 | * All protocols now use amber 11 instead of 8 | ||
* More families, esp kinases to be added | * More families, esp kinases to be added | ||
| + | * PDB codes corresponding to the published DUD40 and Astex85 will be added | ||
Revision as of 17:21, 3 December 2010
Changelog from SB2010 (Work in progress)
- 1BB6 ligand protonation state was adjusted
- Boron-containing ligands ?LPR etc will be removed
- Co-factors are now supported
- All protocols now use amber 11 instead of 8
- More families, esp kinases to be added
- PDB codes corresponding to the published DUD40 and Astex85 will be added
