DOCK Release Objectives

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
7. Ensure that primary vs. secondary has been removed

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

RDKIT

1. label in the header of the mol2 that the molecule has a covalent warhead