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World Community Grid Forums
Category: Completed Research
Forum: FightAIDS@Home
Thread: Experiments 97 to 102: High Thoughtput, Low Output? |
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Thread Status: Active Total posts in this thread: 9
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Dayle Diamond
Senior Cruncher Joined: Jan 31, 2013 Post Count: 452 Status: Offline Project Badges: 
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Experiments 97 through 102 target allosteric sites of HIV integrase (FBP, LEDGF, and Y3 (under the 140s residues loop) sites) using the flexible residue feature in AutoDock Vina. These experiments involve screening 6 libraries (Full NCI, Enamine, ChemBridge, Asinex, Vitas-M) and Maybridge with AD Vina against various structures from the PDB. These experiments complement Experiments 47 - 51, 91 - 96; and the resulting data will help discriminate receptor structures when many are available for a virtual screening as well as evaluate flexible docking with AutoDock Vina. Very important project. Finding new targets in the integrase would be amazing. All that said: These flexible residue batches are taking much longer to complete then other batches. Mapping Cancer Markers is currently throttled. Most of the WCG thoughtput is going to FAHV. But at this rate, we are going to be doing this experiment, and only this experiment, until the end of the year. In the same period of time we could probably wrap up all other Vina experiments, many of which were well on their way to completion. Is this an oversight? |
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Seoulpowergrid
Veteran Cruncher Joined: Apr 12, 2013 Post Count: 823 Status: Offline Project Badges: 
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Looking at my main machine I have 3 WUs from Experiment 144 (faah) currently running and 20+ from Experiment 98 (FAHV) waiting. I normally don't match the WU numbers with the experiment numbers but you made me curious.
----------------------------------------Their status pages currently (as of March 28) show the completed experiments as 1-73 79-91 94 106 118 with multiple others in the 90%+ range. As the output has been much faster, and hopefully they are going a bit more in order, they should have filled in a bunch of those older pockets. I wouldn't be surprised if good chunks of the 97-102 will be completed by the next time they update their status page. Cheers~  [Edit 2 times, last edit by Seoulpowergrid at May 14, 2014 7:23:56 AM] |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
Hello Dayle,
I had thought that I gave a good enough approximation for the increase in run-time. I have been working with WCG on this issue, and we should hopefully figure it out soon. Thanks, Dan |
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Dayle Diamond
Senior Cruncher Joined: Jan 31, 2013 Post Count: 452 Status: Offline Project Badges:
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Hi Dan,
I'm not writing about the increases in work unit runtimes, which I know you can adjust. I'm writing about batches. IE we're progressing by a hundred batches a day instead of a nearly thousand with the other VINA experiments. |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
Hello Dayle,
Yes, this may have been a miscommunication on my part. These (flex. Vina) batches were created many months ago as you are quite aware. It seems that they are slower (by batches) because of the time necessary for WCG to ensure that the flexible Vina batches (Experiments 96-102) would run properly on Volunteers' machines. During this testing phase, Experiments 103 and beyond have been running, which reminds me that I should probably update the status page today. If anyone is curious, once I update the status page, you can gauge how fast FA@H batches have been finishing since experiments numbered 103 and higher were submitted, at earliest, late October 2013. (FYI, flexible Vina batches started being uploaded to WCG approximately mid-February 2014.) I hope this info helps. Thanks, Dan |
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Dayle Diamond
Senior Cruncher Joined: Jan 31, 2013 Post Count: 452 Status: Offline Project Badges:
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Thank you very much!
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Seoulpowergrid
Veteran Cruncher Joined: Apr 12, 2013 Post Count: 823 Status: Offline Project Badges:
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...I should probably update the status page... I'm trying to be patient as I'm looking forward to it. Do you have an ETA? Thanks! And I should add I wish more Boinc projects had such a detailed update page. Thanks for all the information there! |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
Hello SPG,
I'll probably be updating the status page again soon, but I did update it a few days ago but did not update the "last updated" date. Thanks, Dan |
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Seoulpowergrid
Veteran Cruncher Joined: Apr 12, 2013 Post Count: 823 Status: Offline Project Badges:
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I totally missed that as I only glanced at the date.
----------------------------------------Sorry mate! |
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