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World Community Grid Forums
Category: Completed Research
Forum: OpenZika
Thread: Welcome to the OpenZika Project |
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Thread Status: Active Thread Type: Sticky Thread Total posts in this thread: 93
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SekeRob
Master Cruncher Joined: Jan 7, 2013 Post Count: 2741 Status: Offline |
One for the science team: In the project introduction pages there's mention of 20 million respectively 90 million compounds to be examined. In a forum post there's mention of 200 million dockings.
Enlisting the help of World Community Grid volunteers will enable us to computationally evaluate over 20 million compounds in just the initial phase (and potentially up to 90 million compounds in future phases). Thus, running the OpenZika project on World Community Grid will allow us to greatly expand the scale of our project, and it will accelerate the rate at which we can obtain the results toward an antiviral drug for the Zika virus. In a forum post there's mention of 200 million dockings.https://secure.worldcommunitygrid.org/forums/wcg/viewpostinthread?post=522351 200 million docking jobs just corresponds to what has been prepared and submitted thus far (against the first target class, NS5, out of a dozen classes). Melina (in Carolina's lab) and I will prepare and submit many more docking jobs for your computers (and ours) to crunch. Question I have is: How do the 20-90 million relate to the 200 million? If I (moi) understands this, then will be able to size-up the project total maybe as a first indicator. Thx |
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Sgt.Joe
Ace Cruncher USA Joined: Jul 4, 2006 Post Count: 7574 Status: Offline Project Badges: 
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I think I understand about how this works. Each WU (work unit) is composed of a number of separate tasks. For example, lets take 100 tasks per WU just for ease of computation. Each task is one compound at one docking site on one protein. This would give 9*10^7/100 or 900,000 WU's for one pass through the database. If you target multiple docking sites on multiple proteins you can see how this impacts the number of possible WU's. In addition there are more databases of potential compounds than the first one mentioned. It can be easily seen how this can lead 10^8 or 10^9 number of WU's. If this is not correct, please someone chime in and correct me.
----------------------------------------Cheers
Sgt. Joe
*Minnesota Crunchers* |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
For those interested:
Batches from the ZIKA team's website: Batch Range LibraryNickname 1 – 21 Drugs_and_Leads_FromPrestwick_MicroSourceSpectrum_FDA_and_NIHclinicalCollection 22 – 4956 Enamine_Full_Library 4957 – 8127 Vitas-M Labs_Full_Library 8128 – 10269 ChemBridge_Full_Library 10270 – 11340 Asinex_Full_Library 11341 – 12012 NCI_Full_Library 12013 – 19026 Otava_Full_Library (note: only 1,000 ligands/batch) |
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SekeRob
Master Cruncher Joined: Jan 7, 2013 Post Count: 2741 Status: Offline |
Can you edit link into your post above. Looked through the research pages but could not see it.
----------------------------------------Thx Never mind, friendly Mr Google spat it out in no time http://openzika.ufg.br/experiments/ [Edit 2 times, last edit by SekeRob* at May 23, 2016 8:02:33 PM] |
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KLiK
Master Cruncher Croatia Joined: Nov 13, 2006 Post Count: 3108 Status: Offline Project Badges: 
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thx, Doneske & SekeRob
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dango
Senior Cruncher Joined: Jul 27, 2009 Post Count: 307 Status: Offline Project Badges: 
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dear researchers,
do you have estimation, how many experiments are in focus to calculate with? |
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KLiK
Master Cruncher Croatia Joined: Nov 13, 2006 Post Count: 3108 Status: Offline Project Badges:
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dear researchers, do you have estimation, how many experiments are in focus to calculate with? check here: https://secure.worldcommunitygrid.org/forums/wcg/viewpostinthread?post=522754 |
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dango
Senior Cruncher Joined: Jul 27, 2009 Post Count: 307 Status: Offline Project Badges:
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dear researchers, do you have estimation, how many experiments are in focus to calculate with? check here: https://secure.worldcommunitygrid.org/forums/wcg/viewpostinthread?post=522754 yes this is for initial experiment1 - but based on official progress page, looks like first and last  |
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KLiK
Master Cruncher Croatia Joined: Nov 13, 2006 Post Count: 3108 Status: Offline Project Badges:
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dear researchers, do you have estimation, how many experiments are in focus to calculate with? check here: https://secure.worldcommunitygrid.org/forums/wcg/viewpostinthread?post=522754 yes this is for initial experiment1 - but based on official progress page, looks like first and last that depends on the quality & quantity of data...FAH had to go to 2nd stage on FAHB! maybe the ZIKA will be the same?  |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
Nenhum mosquito infecta o país do ANTEDEGUEMON
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