DOCK Blaster has been working from last weekend through today. Then I did a software update. On a Friday afternoon. My mistake. So, sorry, DOCK Blaster is down. I will try to get it up from home tonight, but I have to leave now.

-- John

Dear DOCK Blaster user

We've been having some problems with DOCK Blaster. We are sorry for any inconvenience caused. I have made a fix, and am testing it now. Any jobs that were run in the last say 4-5 days are probably suspect. We regret any inconvenience this may have caused.

-- The management

Ahoy ZINC Fans

Alert and persistant ZINC user Doug Houston prompted us to implement a much requested feature - an estimate of the result count for a ZINC search. After you do the search, go to the "Query Detail" tab, where you will see an estimate of the number of molecules found. Two small caveats:

a. This is only for structural searches (SMILES and SMARTS). For any other query, the estimate is not displayed. If you do a Combination search, this estimate is only for the structural part.

Dear DOCK Blaster users

We had about 8 jobs fail late this week, due to a configuration change that had an impact that we did not notice for a couple of days.

If you submitted a job to DOCK Blaster this week, and if it did not run, please resubmit it.

We regret any inconvenience.

John

Dear ZINC Fans

Among the many features of the new ZINC interface, the one we particularly like is the ability to easily create new reports. On Friday we released a new report in ZINC, which we call the "800 lb gorilla report", because it flattens everything into one file. We were going to call it the Dalai Lama report, because it is "one with everything", but the gorilla won in the end.

Here is what you get in one tab-delimited flat text file:
* ZINC ID
* SMILES
* For each target that the compound hits at 1uM or better, the target name (Uniprot):affinity (nM).

Our new ZINC paper is attracting some interest. It is the most downloaded paper at JCIM for a second month in a row.

If you have not seen it yet, it is free to download!

http://pubs.acs.org/doi/abs/10.1021/ci3001277

-- John

Dear docking.org fans

Our docking.org server was down early this morning and is back up now. Let us know if you notice anything new and strange.

John
docking.org Team

If you are a compound vendor, you are invited to join ZINC! Please send your catalog in SDF format to John Irwin jji at cgl dot ucsf dot edu. We will process it promptly. It does not matter whether you sell 100 compounds or 10,000,000. It is important that you reply rapidly and clearly to customer queries and ship promptly. Vendors that do not are removed from ZINC.

We offer catalogs in several categories, below. If you can send us your compounds in separate files for each category, we can better represent your offerings to the 10,000 unique users who visit ZINC each month.

In July we:

* added half a dozen new vendors
* updated the catalogs for two dozen more
* added over 1M new molecules to ZINC
* re-created over half of the property subsets
* updated several catalogs, including ChEMBL-14, which is now available for download.
* marked over 200,000 catalog entries as depleted, because they are no longer for sale.

This was a fairly typical month, and we expect similar results in the months ahead.

John