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Purchasable Bioactive Compound libraries updated

Dear ZINC Fans and fans of bioactive compounds

We have updated the purchasable bioactive compound libraries. These are intersections of annotated catalogs with purchasable chemical space. Thus for instance, take the BitterDB library of taste and smell molecules. How many of these can be bought, somewhere on the planet? You can find out in ZINC. And you can download them and dock them or screen them using some other technology. How many nutraceuticals can you buy as pure compounds for research? ZINC knows.

old stale vendors removed

Dear ZINC Fans

As you know, we spend a lot of time trying to make sure you can buy the compounds in ZINC*. As the number of catalogs climbs towards 300, a number of catalogs were obviously stale. We wrote to the support email on the website, often multiple times. Finally, when we did not get an answer, we just removed the entire catalog from ZINC. Unfortunately, this included Tocris. Yeah, I know, can you believe it? But I couldn't get them to send me a database update, and the last info I had dated from 2005!

Recent catalog updates

Dear ZINC fans

We have added 2 new catalogs: Edasa and Kaironkem. Welcome!

We have added a new annotated catalogs: ChEMBL-15. We will retain ChEMBL-14 until ChEMBL-16 appears, and delete ChEMBL-13 and previous versions later this month.

We updated 10 building block catalogs: IndofineNP, PbmrBB, ChemDivBB, BePharmBB, InnovaBB, SpecsBB, ChemBlockBB, ArkBB, SynergyBB, AronisBB.

We updated 3 catalogs: Enamine, Biosynth and Alfa (Aesar).

and 6 make-on-demand catalogs: innovabb-v, otavabb-v, uorsybb-v, enaminebb-v, enamine-v, aronisbb-v.

docking.org (and ZINC) back

The website came back on last night, but we were too distracted to tell you. Now you know.

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

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