Fourth target (corona_RdRp_v1)

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Profile Natalia
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Message 574 - Posted: 8 Feb 2021, 8:17:30 UTC

We are glad to announce the fourth target, corona_RdRp_v1. This molecule is frequently used in research studies as a potential target to inhibit viral replication. Specifically, it is SARS-CoV-2 RNA-dependent RNA polymerase (RdRp in short), an enzyme which coronavirus SARS-CoV-2 uses for the replication of its genome and the transcription of its genes.
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Buro87 [Lombardia]

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Message 576 - Posted: 8 Feb 2021, 8:48:55 UTC - in response to Message 574.  

Thanks Natalia
Just for curiosity, all 4 targets (and next one) have the same WU number to crunch?
Do you have an estimate of the number?
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Aurum
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Message 579 - Posted: 9 Feb 2021, 14:45:59 UTC

Have yet to spot one in the wild...
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Profile Natalia
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Message 580 - Posted: 9 Feb 2021, 18:58:39 UTC - in response to Message 576.  

Thanks Natalia
Just for curiosity, all 4 targets (and next one) have the same WU number to crunch?
Do you have an estimate of the number?


Yes, they are docked against the library of ~1 billion compounds. Now we have quorum 2, so about 2 billion WUs.
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Buro87 [Lombardia]

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Message 581 - Posted: 9 Feb 2021, 20:26:20 UTC - in response to Message 580.  

Yes, they are docked against the library of ~1 billion compounds. Now we have quorum 2, so about 2 billion WUs.


1 billion wu each target? WOW
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Crystal Pellet

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Message 587 - Posted: 11 Feb 2021, 10:38:50 UTC - in response to Message 580.  

Yes, they are docked against the library of ~1 billion compounds. Now we have quorum 2, so about 2 billion WUs.

Sorry to correct you Natalia.

1 billion compounds make 2 million workunits of 500 compounds each times quorum 2 makes 4 milllion tasks.
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Profile Natalia
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Message 591 - Posted: 12 Feb 2021, 16:03:26 UTC - in response to Message 587.  

Yes, they are docked against the library of ~1 billion compounds. Now we have quorum 2, so about 2 billion WUs.

Sorry to correct you Natalia.

1 billion compounds make 2 million workunits of 500 compounds each times quorum 2 makes 4 milllion tasks.


You are right! :) I overestimated our power :)
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OCNfranz

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Message 598 - Posted: 15 Feb 2021, 0:45:03 UTC - in response to Message 574.  

Is there an ETA for when the fourth target jobs will be available?
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PMH_UK

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Message 599 - Posted: 16 Feb 2021, 20:38:11 UTC - in response to Message 598.  

Bump.
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Crtomir
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Message 600 - Posted: 17 Feb 2021, 9:32:50 UTC - in response to Message 599.  
Last modified: 17 Feb 2021, 11:30:53 UTC

Dear SiDock@Home supporters,

the 4th target will soon be in use ;-). In the first three sessions of the project (the first three targets), we have produced a large amount of data (tens of TB) . Working with BIG data is a great challenge for us, without your help we would not have been able to study a large part of the chemical space. The big data we produced together is a very big treasure for us.

I would like to take this opportunity to thank all the supporters who donate their computing power to help us in the project to fight SARS-CoV-2. We hope to find at least some promising compounds in the project that are suitable for the development of inhibitors of processes that are crucial for the functioning of the virus.

Crtomir
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Jim1348

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Message 601 - Posted: 17 Feb 2021, 15:56:22 UTC - in response to Message 600.  

Thank you for the update. But I have been wondering, what is next?
After you find promising candidates, do you do in vitro lab tests yourself, or publish the results for others to use?

Or perhaps you do more in-house screening to eliminate false positives?
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Message 602 - Posted: 17 Feb 2021, 18:07:33 UTC

Hi folks!

We start to generate first batches of workunits for corona_RdRp_v1 target. First batches are small, after its completion - we switch no normal mode of tasks generation.

Thank you!
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Aurum
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Message 603 - Posted: 17 Feb 2021, 20:31:32 UTC - in response to Message 600.  

I would like to take this opportunity to thank all the supporters who donate their computing power to help us in the project to fight SARS-CoV-2. We hope to find at least some promising compounds in the project that are suitable for the development of inhibitors of processes that are crucial for the functioning of the virus.
Crtomir

It's certainly my pleasure to support your work. There will be a great need for Coronavirus therapeutics for years to come.
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PMH_UK

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Message 614 - Posted: 19 Feb 2021, 17:54:05 UTC - in response to Message 602.  

Will there be RxDock workunits?

Paul.
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hoarfrost
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Message 618 - Posted: 22 Feb 2021, 10:27:30 UTC - in response to Message 614.  

Hello Paul!

Will there be RxDock workunits?

We generate a new set of RxDock tasks (about 40 000 workunits), but presumably, it will be last bunch of RxDock workunits.
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