Difference between revisions of "DOCK Release Objectives"

From Rizzo_Lab
Jump to: navigation, search
 
(2 intermediate revisions by the same user not shown)
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>
 +
# HMS pruning in database filter
 +
# database filter to charge molecule with gasteiger charge
 
# score molecule = no, internal energy = yes problem
 
# score molecule = no, internal energy = yes problem
 
   
 
   
Line 29: Line 31:
 
# polar surface area
 
# polar surface area
 
# Rizzo coefficient
 
# Rizzo coefficient
 +
#

Latest revision as of 11:21, 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:

  1. Test Courtney's orienting fixx
  2. Test Brian's rotatable bond fix
  3. HMS = NA vs 9999 and implications on dn generic
  4. HMS pruning in database filter
  5. database filter to charge molecule with gasteiger charge
  6. score molecule = no, internal energy = yes problem

POTENTIAL DOCK DESCRIPTORS

  1. QED
  2. logp
  3. logS
  4. aromatic rings
  5. lipinski alerts/violations
  6. ligand SASA
  7. ligand desolvation penalty
  8. polar surface area
  9. Rizzo coefficient