Difference between revisions of "DOCK Release Objectives"
From Rizzo_Lab
| Line 16: | Line 16: | ||
# <s>Test Courtney's orienting fixx</s> | # <s>Test Courtney's orienting fixx</s> | ||
# <s>Test Brian's rotatable bond fix</s> | # <s>Test Brian's rotatable bond fix</s> | ||
| − | # HMS = NA vs 9999 and implications on dn generic | + | # <s>HMS = NA vs 9999 and implications on dn generic</s> |
| + | # database filter to charge molecule with gasteiger charge | ||
# score molecule = no, internal energy = yes problem | # score molecule = no, internal energy = yes problem | ||
Revision as of 10:16, 15 September 2020
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 - database filter to charge molecule with gasteiger charge
- score molecule = no, internal energy = yes problem
POTENTIAL DOCK DESCRIPTORS
- QED
- logp
- logS
- aromatic rings
- lipinski alerts/violations
- ligand SASA
- ligand desolvation penalty
- polar surface area
- Rizzo coefficient
