You should notice that queries are faster - stall less often.

We are having some trouble with ZINC today. Please stand by. We are working on it.

-- John

We "rebooted" ZINC this morning. Things seem to be ok again. Do let us know if problems persist.

-- John

A new lead-like subset of ZINC was released today. We offer it in two versions: regular, and "clean". As for fragments (see earlier posting) the clean subset has stricter filtering for functional groups that are widely throught to cause problems during screening, or to be problematic for hit optimization.

As with the fragments, millions of no-longer-available compounds have been removed, so we think the likelihood of buying these compounds should be high.

-- John

Over 4 million catalog entries were deleted from ZINC in Nov 2008, due to compounds no longer being available. This should mean that requests to vendors have a higher success rate.

New subset preparations are in progress. "Fragment-like" and "clean fragments" were released today. Many vendor releases are also newly updated.

Today we released two new subsets: ZINC Fragments (subset 2) and ZINC Clean Fragments (subset 12).

The lightly filtered ZINC fragments now has 250K commercially available compounds under 250 Da. The previous version had 67K. Why? Well, we have loaded a lot of new compounds, but more importantly we have relaxed the H-bond donor and H-bond acceptor criteria that were previously eliminating perfectly reasonable looking fragments.

We hope you will agree that the new definition is an improvement, and look forward to hearing what you think.

Piperazines and other molecules with proximal aliphatic protonatable nitrogens are being reprocessed in ZINC. Before, they were often doubly charged, which is generally not the biologically relevant form. Now, we believe, they are being prepared in forms that are more biologically relevant.

ZINC is a living database that we are now updating daily with new compounds. We are also removing compounds that are no longer available. The good news is that this should give you a higher rate of success when you come to purchase compounds, particularly if you check ZINC just prior to ordering. The less good news is that you can no longer find compounds that were there just a little while ago.

docking.org is undergoing maintenance tonight (Fri Nov 7, 8-10pm). Sorry for the lack of warning. Some things may just hang until 10. Sorry.

--John