We help you discover chemistry for your biological targets.

Targets from the lab

Here are the publicly available lists currently available:

Name: Wunschzettel
Description: This is my wish list
http://zinc12.docking.org/cart/public.php?owner=John+Irwin&cart=Wunschze...

Decoymaker problem May 16 - May 23

Dear DOCK Blaster and Decoymaker (decoyprot) users:

We discovered a trivial yet critical problem in the decoy maker today (I forgot to reset the file permissions when I updated the file). This has been fixed.

What this means is that for any DOCK Blaster job run from May 16 - a few minutes ago (May 23), the decoymaker part of the DOCK Blaster toolchain was not working. Docking worked, but the decoys would hang, and this meant effectively that DOCK Blaster was broken for most applications.

Recently updated vendors in ZINC

The following vendor catalogs were updated in April.

* Life Chemicals Screening and Building Blocks
* Enamine Building Blocks
* Otava
* InterBioScreen screening, building blocks and bioactives
* ChemBridge Screening and Building Blocks
* Ambinter
* Shanghai Sinofluoro Scientific
* UORSY
For more info, see http://zinc.docking.org/vendor0/

We have also updated several non-commercial catalogs: (you cannot order from these sources)
* MLSMR4 - current version of the MLSMR in dockable form
* Collaborative Drug Discovery
* BindingDB.org
* PubChem

Recently updated property subsets

We have updated some of the most popular subsets in ZINC to reflect current purchasing information and our best practices to render biologically relevant forms of molecules.

* Leads (#1), Clean leads (#11), Leads-now (#21)
* Fragments (#2), Clean frags (#12), Frags now (#22)
* Clean drug like (#13). NB drug like (#3) and drugs now (#23) will be released later in May
* All-clean (#16). NB all purchasable (#6) will be released later in May
* Everything (#10) was updated in March, and will be updated later in May

Bioactive small molecules from ZINC

I just received the Sigma Aldrich catalog of small bioactives molecules you can purchase. It contains over 3000 chemical products, including 300 new ones.

Pretty good, you think to yourself. Except that the ZINC databases of bioactive compounds are far far bigger. We call them "Oxymoronicules", because they are based on non-purchasable catalogs like ChEMBL and FDA, and yet are purchasable (thus an oxymoron). We think if we had paid attention in marketing class we might have come up with a different name.

Oxymoronicules: http://zinc.docking.org/vendor3/

Happy New Year - a few things not working

Happy New Year - and with the new year come new licenses from our commercial colleagues who kindly supply us with software so we can bring you ZINC. Unfortunately, we have not received one of the new licenses yet, so several things are not working, including drawing molecules in ZINC using WebME. You can still use the old Java version (click on the use Java Editor link in the lower left corner).

John

All DOCK Blaster jobs since the weekend failed - please resubmit

Dear DOCK Blaster Users

If you tried to use DOCK Blaster from last Friday (Dec 3) through today Wednesday at 6pm, your job failed. This was because, when we updated the database on Friday, we made a mistake, and a critical table was missing from the database.

The solution is to simply re-launch your job.

We regret any inconvenience caused.

Thank you for your interest in and support of DOCK Blaster.

-- John

All major ZINC by-property subsets have been updated in the past month or so

Dear ZINC Fans

The "all purchasable" subset (#6) was updated this morning. All the major subsets of ZINC have been updated within the last month or so.

Since we have loaded about a quarter of a million new molecules in the past month, we will immediately begin with new exports again. Subsets will appear in decreasing order of speed, thus: fragment-like, then lead-like, then drug-like, then everything.

The subsets are available for download here:
http://zinc.docking.org/subset1/?update-rev

Thank you for your interest in ZINC!

John

New ZINC subset releases. Dec 3, 2010

Dear ZINC Fans

We have just released updates of some ZINC subsets, as follows:

Lead like (#1) - 4.2 M
Clean-drug-like (#13) - 3.75 M
Everything (#10) - 19.5 M

We have been informed that "clean drug like" is not fully exported. We regret this error, and have re-started the export. It should be ready on Monday.

John

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