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This was an impromptu feedback discussion on the new overhauled Remix tool. It was posted by popular demand here. You can discuss it further right here in this thread though. :) (And we encourage you to.)

Susume's picture
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more chat about remix

We had some more chat about remix today - sorry my formatting is not as pretty as jflat's.

(7:17:56 AM) Susume2: if remix only returns a small number of results, it partly defeats the "deep" idea of DRW, which is to compare a large number of results
(12:04:08 PM) jflat06: for those interested, i've posted yesterday's discussion on the remix tool, as people asked
(12:04:11 PM) jflat06: http://fold.it/portal/node/2002353
(12:08:50 PM) MikeLewis: thanks
(12:09:27 PM) Susume2: thanks jflat
(12:10:08 PM) Susume2: does the remix tool pay attention to which aa is in each spot? like will it only pick a good proline position for a proline?
(12:12:58 PM) jflat06: in general it doesn't pay attention to sequence, with a few exceptions
(12:13:07 PM) jflat06: proline is one of them
(12:13:24 PM) jflat06: 'beta branched residues' (I, V, T) are another
(12:13:34 PM) Susume2: looks like maybe glycine is one too?
(12:13:39 PM) jflat06: and it also restricts glycine space for non-glycine residues
(12:13:44 PM) Susume2: ok
(12:13:46 PM) Susume2: thanks
(12:13:53 PM) jflat06: yup
(12:45:53 PM) Susume2: if remixed areas are coming back with lower ideality scores, a shake and wiggle to test each one may not be sufficient to see if they are actually better than what you started with
(12:46:31 PM) jflat06: they might not be, no
(12:47:13 PM) jflat06: i found that the ideality scores were within similar bounds to the unideality produced by rebuild, though
(12:47:21 PM) jflat06: at least in the test cases i was running
(12:47:22 PM) MikeCassidytoo: Idealism is always suspect in proteins and politics
(12:47:41 PM) Susume2: hehe
(12:47:58 PM) MikeCassidytoo: ;-)
(12:48:09 PM) Susume2: I have yet to find a remix that improves the overall score after shake/wiggle, but I've only tried a few areas
(12:48:11 PM) jflat06: if we start seeing bad artifacts, we might have to filter the results
(12:48:51 PM) jflat06: well, if your protein was optimized before, i wouldn't expect it to beat anything with just a shake and wiggle
(12:48:55 PM) MikeCassidytoo: That is what I have found. Random places seems to give pts after shaking and wiggling
(12:48:58 PM) jflat06: does rebuild beat them in that case?
(12:49:28 PM) Susume2: it's still early game, lots of play left in it, and it has some bad rama dots after a long-segment run of DRW that I am trying to fix
(12:50:51 PM) MikeCassidytoo: Are ram dots like voids you can not get ri of voids and therenwill always be some bad rama dots?
(12:51:22 PM) jflat06: i'm pretty sure you should be able to get rid of all of them
(12:51:47 PM) jflat06: though it may not always be advantagous
(12:53:38 PM) jflat06: do remixed sections tend to not have bad rama plots?
(12:55:04 PM) Susume2: most of them have good rama, though not all
(12:55:39 PM) Susume2: again, have only tried a few areas
(12:56:55 PM) Susume2: sometimes remix will put a seg into a rama place that would be good for most aas but is bad for the aa it put there
(12:58:00 PM) jflat06: ahh, yeah, that will happen
(12:58:30 PM) jflat06: my hope is to eventually have remix be able to change the size of the loop in design puzzles, too
(12:58:41 PM) Susume2: and its idea of where glysinces can go is broader than the colored areas we have to glycine
(12:58:46 PM) jflat06: so you'll get a lot more results of various sizes
(12:59:37 PM) Susume2: *for glycine
(1:03:32 PM) jflat06: it will be interesting to see if/how the improved remix affects fragment quality
(1:05:15 PM) Susume2: if I use remix on the exact same pose is it supposed to deliver the results in the same order?
(1:05:25 PM) jflat06: it should, yes
(1:05:32 PM) jflat06: however, repeatedly using it may not
(1:05:42 PM) jflat06: but if you were to undo, it should do the same thing
(1:05:47 PM) Susume2: ok
(1:06:06 PM) jflat06: should help my sanity with testing a bit
(1:06:21 PM) Susume2: trying to come up with a routine that will let me put all the results I like into the undo graph so I cam work back through them testing each one
(1:06:42 PM) jflat06: hmm
(1:06:56 PM) jflat06: perhaps i can add an extra button to "save to undo graph"
(1:07:07 PM) Susume2: that would be excellent
(1:07:20 PM) jflat06: although using the undo graph for that purpose is a little hacky
(1:07:30 PM) jflat06: i had considered being able to have a save quickbar within the tool
(1:07:51 PM) jflat06: but that wouldn't allow you to play around with them
(1:07:53 PM) Susume2: hacky to you, but matches how i use it with rebuild - lay down several results, then work back through them
(1:08:13 PM) jflat06: yeah, it follows the workflow that is established by existing tools
(1:08:29 PM) jflat06: but if we're trying to improve the game, we want to try and think about how to do things better
(1:08:53 PM) jflat06: that said, that might be another battle outside this scope for now
(1:11:00 PM) jflat06: do the quicksave hotkeys work while you're cycling through remix results?
(1:11:09 PM) Susume2: sadly, no
(1:11:59 PM) Susume2: also, that only gives you 3 slots, you have to run a little script if you want to save to or load from slots 4-99
(1:14:10 PM) jflat06: are shift-4-9 used for anything?
(1:14:58 PM) MikeCassidytoo: Is the first seg always on an axis of the rama map?
(1:15:59 PM) Susume2: so far my best workflow is, save beginning pose to slot 1, run remix, stop on pose 2 (putting it in undo graph), restore slot 1, run remix, stop on pose 3, restore slot 1, repeat for remaining remix poses (skipping any i don't like)
(1:16:19 PM) Susume2: shift-9 is used for secondary structs
(1:16:37 PM) Susume2: yes the first seg is on one axis, the last seg is on the other axis
(1:18:08 PM) jflat06: hmm maybe secondary structure save should be on 0
(1:18:15 PM) jflat06: and 1-9 should be all quicksave slots
(1:18:38 PM) jflat06: as far as i can tell, 0 isn't used for anything else
(1:23:53 PM) Susume2: 1-9 as quicksaves sounds great to me; of course some people will not like moving the secondary structs
(1:46:15 PM) alcor29: If you do 1-8 you wont have to shift the 9 used currently by SSs.
(1:52:51 PM) jflat06: you could, but 0 is a much more natural place to put it. it isn't in the sequence of quicksave numbers 1,2,3,4... and so there's less of an expectation that it will behave like a normal quicksave slot
(1:53:10 PM) jflat06: that, and you're limiting yourself to one less quicksave slot by trying to preserve behavior
(2:03:09 PM) alcor29: ok
(2:05:25 PM) jflat06: i'll try to figure out if there's a way to enable quicksaving while remix is running
(2:05:52 PM) jflat06: it looks difficult with our current code though

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Developed by: UW Center for Game Science, UW Institute for Protein Design, Northeastern University, Vanderbilt University Meiler Lab, UC Davis
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