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primaryodors
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primarydock
PrimaryOdors.org molecular docker.
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"Soft-rocking" activation method.
#209
electronicsbyjulie
closed
1 year ago
4
Upright the PDBs.
#208
electronicsbyjulie
closed
1 year ago
1
Polar satisfaction from #202.
#207
electronicsbyjulie
closed
1 year ago
2
Ligand bias and centralize multimol calculation from #202.
#206
electronicsbyjulie
closed
1 year ago
1
Arginine fix from #202.
#205
electronicsbyjulie
closed
1 year ago
2
Perform a rocking motion of TMR6 for receptor activation.
#204
electronicsbyjulie
closed
1 year ago
4
Hypothesized notes for receptors.
#203
electronicsbyjulie
closed
1 year ago
1
Another nightmare branch.
#202
electronicsbyjulie
closed
1 year ago
1
OR models are upside down.
#201
electronicsbyjulie
closed
1 year ago
0
An OR has been directly observed in its agonist bound state.
#200
primaryodors
closed
1 year ago
15
Per-ligand protein conformational changes.
#199
electronicsbyjulie
closed
1 year ago
1
Memory leak using RCSB PDB file.
#198
primaryodors
closed
1 year ago
3
Organize constants.h into categories.
#197
electronicsbyjulie
opened
1 year ago
0
Abstract out functionality from primarydock.cpp into include files.
#196
electronicsbyjulie
opened
1 year ago
1
Prediction method to find the optimal receptor conformational change for each ligand individually.
#195
primaryodors
closed
1 year ago
6
Clash Map for predicting active conformations.
#194
electronicsbyjulie
closed
1 year ago
4
Arginines are messing up in flexion.
#193
electronicsbyjulie
closed
1 year ago
4
Activate-First Docking
#192
electronicsbyjulie
closed
1 year ago
7
Update functionality for tugs (related to #187)
#191
electronicsbyjulie
closed
1 year ago
2
Ability to create disulfide bonds in the editor.
#190
electronicsbyjulie
closed
1 year ago
2
Ability to compare receptors' agonist lists.
#189
electronicsbyjulie
closed
1 year ago
0
Ability to choose between PDB sources.
#188
electronicsbyjulie
closed
1 year ago
3
Test docker against X-ray diffraction PDBs.
#187
electronicsbyjulie
opened
1 year ago
5
"Side chain where" method for predictions.
#186
electronicsbyjulie
closed
1 year ago
0
OR9G9 is missing most of its information.
#185
electronicsbyjulie
closed
1 year ago
1
Fix hard coded glycine check in primarydock.cpp
#184
electronicsbyjulie
closed
1 year ago
1
Salt bridges revisited and hydrophilic best-binding.
#183
electronicsbyjulie
closed
1 year ago
1
Prefer hydrophilic side chains for hydrophilic ligand features.
#182
primaryodors
closed
1 year ago
0
Avoid moving side chains that are strongly bound in the original PDB.
#181
electronicsbyjulie
closed
1 year ago
3
Maintain locks and zippers from original PDB.
#180
electronicsbyjulie
closed
1 year ago
7
Move data files to data folder.
#179
electronicsbyjulie
closed
1 year ago
3
Coordinated metals are clashing with protein atoms.
#178
primaryodors
closed
1 year ago
1
Investigate effect of 360° ligand bond rotations in best binding mode.
#177
primaryodors
closed
1 year ago
0
Pre-align and fixes for Best Binding.
#176
electronicsbyjulie
closed
1 year ago
1
Multiple enhancements.
#175
electronicsbyjulie
closed
1 year ago
2
Fix for mixture page and odorant list on receptor page. #171
#174
electronicsbyjulie
closed
1 year ago
0
Centralize functionality from the method_*.php predictions.
#173
electronicsbyjulie
closed
1 year ago
1
Fix for mixture page and odorant list on receptor page. #171
#172
electronicsbyjulie
closed
1 year ago
1
Mixture page is still not calculating properly.
#171
primaryodors
closed
1 year ago
0
Top/ec50 fix.
#170
electronicsbyjulie
closed
1 year ago
1
Limit shielding allowances for pi bonds.
#169
electronicsbyjulie
closed
1 year ago
1
Revert "Extrapolations for when only top or only ec50 known but both required."
#168
electronicsbyjulie
closed
1 year ago
1
Prediction categorizes most pairs as agonists.
#167
electronicsbyjulie
closed
1 year ago
1
Extrapolations for when only top or only ec50 known but both required.
#166
electronicsbyjulie
closed
1 year ago
1
Mixtures feature.
#165
electronicsbyjulie
closed
1 year ago
1
Ssepeq's cronnable prediction fix.
#164
primaryodors
closed
1 year ago
0
Backbone toggle button for the viewer.
#163
electronicsbyjulie
closed
1 year ago
0
Receptor's ionic locks and h-bond locks should be maintained most of the time.
#162
primaryodors
closed
1 year ago
5
Pnictogen protonation.
#161
electronicsbyjulie
closed
1 year ago
1
Prediction keeps writing the same few pairs if cronned.
#160
electronicsbyjulie
closed
1 year ago
0
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