Difference between revisions of "DOCK Release Objectives"
From Rizzo_Lab
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# HMS = NA vs 9999 and implications on dn generic | # HMS = NA vs 9999 and implications on dn generic | ||
# score molecule = no, internal energy = yes problem | # 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 | ||
Revision as of 13:28, 5 December 2019
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
- 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
