ADL: Vina: how are poses with the same score ranked?

robren RentzschR at rki.de
Fri Jan 17 02:04:33 PST 2014


Hi Oleg,

Thanks a lot for replying so swiftly to both of my latest questions - that helps immensely : )

Cheers,
Rob

-----Ursprüngliche Nachricht-----
Von: Oleg Trott [via AutoDock] [mailto:ml-node+s1369657n7578367h68 at n2.nabble.com] 
Gesendet: Donnerstag, 16. Januar 2014 23:09
An: Rentzsch, Robert
Betreff: Re: ADL: Vina: how are poses with the same score ranked?

Hi 

Internally, Vina can tell the difference between -6.0 and -6.0000000000001, but it's highly unlikely that differences in the predicted free energy of binding of 0.1 kcal/mol or less carry any useful information, that's why more digits are not printed out. 

On Thu, Jan 16, 2014 at 2:25 AM, robren <[hidden email]> wrote: 

> Hi Oleg and everyone,
> 
> Another quick one here: in the ranked list of poses produced by Vina, 
> is the order of poses having the same (shown) energy, e.g. "-6.0",  
> practically random or is the ranking done with higher precision 
> internally, i.e., do more digits than just the first behind the "." count in ranking?
> 
> Thanks a lot,
> Rob
> 
> 
> 
> 
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--
Oleg Trott, Ph.D. (Columbia University) 

Staff Scientist in the Olson Lab
The Scripps Research Institute 

http://olegtrott.com
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