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Former Member
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best BestDockingEnergy line?

Do someone know how the BestDockingEnergy line should be for a laboratory test candidate?? ... to see how "good" my results are.
greetz
[Nov 22, 2006 1:31:54 PM]   Link   Report threatening or abusive post: please login first  Go to top 
Sekerob
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Re: best BestDockingEnergy line?

Hi sergejkar

There are quite a few posts on the interpretation of the 'best energy curve'. There is really no telling as it can be a green line almost all the way to the end and then an acute drop. When several repetitions do not get to a convergence, it will end it and start a new. That's when u see a red line appear and the green line working it's way down, with the objective to improve on the previous run i.e. the red line.

Best energy i've seen and also read about was -21. The scientists want to know both though good and bad, so that if they put it in a big model, they can see if there are i.e. groupings of results, to identify the overall good and bad angles of the problem.

Some of the FAAH will do only 1 very long run, some 5 or 10 and even 30 were seen... there is no predicting until u see the red line appear.

See here for more info and a table of 'types u may observe: http://www.worldcommunitygrid.org/forums/wcg/viewthread?thread=8331#68267

We've done almost 31 million Work units and are at an estimated 70+ percent of completion at tiome of this writing. See project graph links below for latest state.
cheers
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[Edit 2 times, last edit by Sekerob at Nov 22, 2006 2:52:10 PM]
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Former Member
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Re: best BestDockingEnergy line?

Just going off D2OL's "best drug candidates" (one of my suggestions for FAAH), it looks like -16 or -17 is good (we have different numbers because we're doing different protein targets & chemical databases, but I think some comparison could be made):

http://app.d2ol.com/stats/topCandidates.jsp
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[Edit 2 times, last edit by Former Member at Nov 22, 2006 6:03:02 PM]
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