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OpenFreeEnergy
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protein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculations
MIT License
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Notes on things that could be changed in the future
#15
hannahbaumann
opened
9 months ago
3
Add comments to the target.yaml files
#14
hannahbaumann
closed
8 months ago
0
fix cofactor
#13
IAlibay
closed
11 months ago
0
pfkfb3 cofactor
#12
hannahbaumann
opened
1 year ago
0
Generate a set of systems for performance evaluation
#11
IAlibay
opened
1 year ago
1
Changes PLB
#10
hannahbaumann
closed
1 month ago
1
Create networks [Kartograf mapper, Lomap scorer, Lomap network]
#9
hannahbaumann
closed
1 year ago
1
Create networks [Kartograf mapper, Lomap scorer, MST network]
#8
hannahbaumann
closed
1 year ago
1
Thrombin all ligands: should the primary amine be charged or neutral?
#7
hannahbaumann
closed
1 year ago
4
cmet lig_CHEMBL3402761_1_21: Should this ligand be charged or neutral?
#6
hannahbaumann
closed
9 months ago
4
thrombin lig_7d (present 3x): remove this ligand if stereo information is not clear
#5
hannahbaumann
closed
1 year ago
3
P38 lig_p38a_2ff (present twice): Decide which rotamer to use
#4
hannahbaumann
closed
1 year ago
3
eg5 lig_CHEMBL1084935 (present twice): Decide which stereoisomer to use
#3
hannahbaumann
closed
1 year ago
2
SYK lig_CHEMBL3265030_n and lig_CHEMBL3265035: change protonation state
#2
hannahbaumann
closed
1 year ago
4
TNKS2 lig_7: change protonation state
#1
hannahbaumann
closed
1 year ago
4