Difference between revisions of "DOCK Release Objectives"
From Rizzo_Lab
| Line 23: | Line 23: | ||
POTENTIAL DOCK DESCRIPTORS | POTENTIAL DOCK DESCRIPTORS | ||
| − | # QED | + | # <s>QED</s> |
| − | # logp | + | # <s>logp</s> |
| − | # logS | + | # <s>logS</s> |
| − | # aromatic rings | + | # <s>aromatic rings</s> |
| − | # lipinski alerts/violations | + | # <s>lipinski alerts/violations</s> |
| − | # ligand SASA | + | # <s>ligand SASA</s> |
# ligand desolvation penalty | # ligand desolvation penalty | ||
| − | # polar surface area | + | # <s>polar surface area</s> |
# Rizzo coefficient | # Rizzo coefficient | ||
# | # | ||
Revision as of 10:46, 3 March 2022
DOCK 6.10 To do list
- (1)Update the FMS and FPS test cases
- (2)Change variables in the FMS and FPS
- (3)Merge all the changes with the latest CVS version for testing
- (4)Update the DOCK 6.9 HTM file
- (5)Perform the descriptor tests
- (6)Check in the changes to DOCK CVS Tree
Developer To Do:
-
Test Courtney's orienting fixx -
Test Brian's rotatable bond fix -
HMS = NA vs 9999 and implications on dn generic - HMS pruning in database filter
- database filter to charge molecule with gasteiger charge
- score molecule = no, internal energy = yes problem
- Ensure that primary vs. secondary has been removed
POTENTIAL DOCK DESCRIPTORS
-
QED -
logp -
logS -
aromatic rings -
lipinski alerts/violations -
ligand SASA - ligand desolvation penalty
-
polar surface area - Rizzo coefficient
RDKIT
- label in the header of the mol2 that the molecule has a covalent warhead
