[Chimera-users] the docking confidence score

Elaine Meng meng at cgl.ucsf.edu
Tue Jan 25 13:18:25 PST 2022

Hi Yanhe,
Chimera does not calculate a single overall score for the sequential fitting of multiple structures.

Sequential fitting just fits one structure locally, then subtracts density from where that structure is, then fits the next structure locally, etc.  So structures are only fit (and scored) one at a time, and it depends what order they are in and also their starting positions since they are only fit locally.  However, you can keep iterating sequentially through all of the structures multiple times to improve the results.

See sequential fitting help
...and video

So you have to use your own knowledge of the system both in initially placing the structures (although you could do that by a previous fitting calculation) and in evaluating the results.

To get correlations for each of the structures in their current positions after sequential fitting, you can use the Fit in Map tool (use the Options to turn off rotation and shift if you don't want them to move any more) or "measure correlation" command (which will give numbers in the Reply Log opened from Favorites menu).

Maybe you could make a single molmap from all of the structures together and then use "measure correlation" to compare it with the original experimental map to get an overall correlation.

Another way to evaluate the results is to look for clashes between the atomic structures (e.g. Find Clashes tool or findclash command). 

I hope this helps,
Elaine C. Meng, Ph.D.                       
UCSF Chimera(X) team
Department of Pharmaceutical Chemistry
University of California, San Francisco

> On Jan 25, 2022, at 12:23 PM, Yanhe Zhao via Chimera-users <chimera-users at cgl.ucsf.edu> wrote:
> Greeting there,
> I'm doing the sequential fitting to fit 3 models to my map. The question is where I can find the docking confidence score?
> I did try molmap to simulate the map of one model and then use the  "Fit in map" to have the correlation readout. 
> But I'm not sure is the correlation good to describe confidence, and what I want is the score to describe overall confidence of sequential fitting not just one model.
> So any log file I can find to report the score of docking?
> Thanks and cheers,
> Yanhe

More information about the Chimera-users mailing list