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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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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
Experiment 4B added to the OpenZika website, Batch Range 209311 to 264456, and a 2-line update on numbers of docking jobs.
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
Experiment 4C has been added to the OpenZika website, Batch Range 264457 to 292511.
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asdavid
Veteran Cruncher FRANCE Joined: Nov 18, 2004 Post Count: 521 Status: Offline Project Badges: 
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Experiment 4C has been added to the OpenZika website, Batch Range 264457 to 292511. Thanks for sharing the info :-)
Anne-Sophie
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
You're welcome! BTW, the 21 March 2017 update by the research team mentioned this library of 30.2 million compounds, under the heading "A new stage of the project".
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ryan713105
Cruncher Joined: Sep 8, 2012 Post Count: 1 Status: Offline Project Badges: 
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Thank you to everyone that helps! The Zika virus is in the same family as other serious viruses, so every calculation for this project is very important. I live in the Houston / Galveston area of Texas, and we have many mosquitoes here.
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Dayle Diamond
Senior Cruncher Joined: Jan 31, 2013 Post Count: 450 Status: Offline Project Badges: 
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Experiment 2E has about 40 days of work left.
----------------------------------------We're moving through Batch range 292512 – 319661 at about 200 batches a day. New NS3 helicase crystallographic structure were solved (PDB ID: 5MFX ). The dockings were performed for both RNA and ATP binding sites, against ZINC15 Library (30.2 million). A new grid box (potential allosteric extension of the ATP site) was generated based on the AutoLigand results of snapshots from NS3 helicase Molecular Dynamics simulations. Edit, obviously this was a very rosy prediction from before the OM workunits started flowing. [Edit 1 times, last edit by Dayle Diamond at Apr 13, 2018 8:28:26 AM] |
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Dayle Diamond
Senior Cruncher Joined: Jan 31, 2013 Post Count: 450 Status: Offline Project Badges:
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Experiment 1C = Virtual Screening against the NS5 class (methyltransferase and full length) has been added to the website. That's 19,004 new batches.
Docking calculations against ZIKV NS5 crystal structures (PDB ID: 5kqr, 5kqs, 5tfr), HCV (PDB ID: 4wtg, 4e78) and DENV (PDB ID: 4v0q, 4v0r) were performed for both SAM and active sites, against ZINC15 Library (30.2 million). |
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Dayle Diamond
Senior Cruncher Joined: Jan 31, 2013 Post Count: 450 Status: Offline Project Badges:
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Experiment 5A = Virtual Screening against the Capsid protein
Docking calculations against ZIKV capsid protein crystal structures (PDB ID: 5z0r, 5z0v), WNV (PDB ID: 1sfk) and DENV (PDB ID: 1r6r (RMN)) were performed for binding pocket 1, against ZINC15 Library (30.2 million compounds). Batch Range: 338667-364911 |
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Stiwi
Advanced Cruncher Joined: May 19, 2012 Post Count: 73 Status: Offline Project Badges: 
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As of November 29th, 2018: 6.79 billion docking jobs have been submitted. Dockings against the capsid proteins (binding pockets 1 and 2) were the last jobs submitted. Thank you all for your help! 364912 -391156 BigLib (ZINC15 library) |
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Seoulpowergrid
Veteran Cruncher Joined: Apr 12, 2013 Post Count: 815 Status: Offline Project Badges: 
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Niiiiice.
----------------------------------------Thanks for the heads up!  |
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