Difference between revisions of "SB2011 testset"
From Rizzo_Lab
(→Changelog from SB2010 (Work in progress)) |
(→Changelog from SB2010 (Work in progress)) |
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* 1BB6 ligand protonation state was adjusted | * 1BB6 ligand protonation state was adjusted | ||
| + | * 1R9O heme group was included as cofactor | ||
* Boron-containing ligands ?LPR etc will be removed | * Boron-containing ligands ?LPR etc will be removed | ||
* Co-factors are now supported | * Co-factors are now supported | ||
* 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 | ||
Latest revision as of 09:53, 21 December 2010
Changelog from SB2010 (Work in progress)
- 1BB6 ligand protonation state was adjusted
- 1R9O heme group was included as cofactor
- 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
