[Dock-fans] What does the score mean?

[John J. Irwin]

Hi Cai Qixu

CAI Qixu wrote:
> Hi, everyone.
> I use the dock to search databases, and the score method is grid-based
> energy score. I find that for each small molecule in the database,
> there is a so-called "grid score" after DOCK. The scores are nealy all
> negative, but I don't understand the means of the scores? Does it mean
> that the smaller of the score, the more attractive of the small
> molecule to the receptor protein? (just that -7<-3, so the molecule of
> -7 is more attractive)
yes.
> PS: In the DOCK manual for "contact scoring", there is a explain for
> the score in contact scoring, that is "The attractive score in grid is
> negative and a repulsive score is positive." Is that the same to the
> energy scoring?
http://dock.compbio.ucsf.edu/DOCK_6/dock6_manual.htm#ContactScore
It seems to me the words you cite are not in the section on Contact Score.

good docking

John
UCSF DOCK Team