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docking.org maintenance going on

Dear ZINC (and other) users:

We are doing some maintenance over what we thought was a quiet weekend. ZINC is currently down (rebuilding indexes, don't ask!).

Thank you for your patience.

We can see that some people were using ZINC, and we've gone and interrupted your work! Sorry for the lack of warning!

John

yet more news, new subset, Feb 1, 2013 [Corrected]

We have updated a number of subsets during January:

Fragment like, Shards, Shards-now, leads-now, drugs-now, Everything, clean-fragments, all-purchasable, all-clean.

More were updated in December, and more will be released in February. For the latest details see http://zinc.docking.org/browse/subsets/ and http://zinc.docking.org/browse/subsets/standard.

news roundup, Feb 1, 2013 from docking.org

Hi docking.org fans,

Here is the recent news:

a. vendor catalogs updated: Biosynth, Synergy, Enamine BB make-on-demand, innovapharm make on demand, Otava make on demand, Squarix, Synquest, Tractus, Fluorochem, Timtec, Innovapharm BB make on demand, Enamine BB, Timtec BB, BePharm BB.

b. welcome new vendors: Kaironkem, American Custom Chemicals Corp., Broadpharm, Otava Premium BB,

c. welcome new annotated catalogs: Nubbe Natural Product database, StreptomeDB, NIH Clinical Collection.

EDASA 22000 compounds

to Whom it may concern,

I would like to upload in the Zinc Database the EDASA Compounds - in total are more than 22000 molecule.

Could you be as kind as to advise how I should proceed and who I should contact?

best regards

Andrea

DOCK Blaster problems

Dear endlessly patient DOCK Blaster users:

We've discovered two different problems over the long weekend that were leading to job failures. To be brief, one was due to a license expiry that we thought was valid for another year, and the other was due to the queue being filled up, and as a consequence, jobs were failing due to over-commitment / incorrect allocation of resources.

We are working on it. Stand by.

John

the DOCK Blaster queue was stuck

Dear DOCK Blaster users

Due to very high demand, the DOCK Blaster queue had 750 "tasks" in the queue today, and in particular, 75 preliminary docking requests that had not been run, some from as long ago as two weeks.

I regret our failure to anticipate demand and to process these requests in a timely manner.

I have started to clear the backlog, which I hope will reduce if not clear out completely in the next day or two. I will also make changes so that this does not happen again.

-- John

Update of UCSF DOCK 3.6 on website today

We released a new version of the DOCK 3.6 website. This is the code we use, and the code behind DOCK Blaster. This sub-release (3.6.8) is probably the last in the 3.6 series. We are in transition to a new database format, which is planned for the 3.7 release. FYI.

Recently updated subsets in ZINC

Dear ZINC Fans

We have been updating ZINC. Here are the recent updates:

lead-like, 5.7M, today
shards, 55K, Oct 15
frag-like, 636K, Oct 15
leads-now, 2M, Oct 15
frags-now, 440K, Oct 12

We have also updated many catalogs, too numerous to list here. You can see the last updated date for each catalog here: http://zinc.docking.org/browse/catalogs/all then click on "last updated" twice to sort.

Half a dozen other subset updates are in progress, and will be announced later in October.

-- John

DOCK Blaster is fixed (again).

So, first, sorry to everyone who has been having trouble with DOCK Blaster over the past 2-3 weeks. We have been doing some long-overdue maintenance, and to make this omelet we had to break quite a few eggs.

The good news is that our server is now set up so that we should not need to break DOCK Blaster nearly as often or for as long in the future (famous last words). Although there are not a lot of *visible* changes, substantial changes behind the scenes will enable new developments going forward.

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