[Dock-fans] Generating New Orientations

Adam Griffith griffith at caltech.edu
Wed Apr 1 19:36:12 PDT 2009


My question is regarding generating ligand orientations with Dock 6.2 
where only bump-grid filtering is used (no energies).

It is my understanding that if I use the same ligand, sphere set, and 
bump grid, and ask for 100 ligand orientations, I will always get the 
same output poses, no matter how many times I run Dock.  Is there any 
way to generate *new* orientations for the same ligand/sphere/bumpgrid 
combination?

For example, I might first ask for 100 orientations, but then decide I 
need to perform additional sampling.  In order to generate 100 *new* 
orientations, I must ask Dock for *200* orientations, the first 100 of 
which will be the same as from the previous run.

Is there any way to avoid redoing the previous work?  Is there a random 
seed that I can set that will give me 100 new orientations each time I 
run with the same settings?  Can I ask Dock for 200 orientations, but 
tell it to skip the first 100 (or however many I asked for in the 
previous run)?

Thank you,
Adam



More information about the Dock-fans mailing list