We have updated many subsets in April.

The special subsets, http://zinc.docking.org/browse/subsets/special, all but Znplike (#103) were updated within the last week.

For the property subsets, http://zinc.docking.org/browse/subsets, most were updated in April, a few date back to March. The everything subset and lead-like will appear date to Feb and new ones will appear in the coming week.

I am puzzled by the apparent drug shortage problem.
http://www.fda.gov/Drugs/DrugSafety/DrugShortages/ucm050792.htm

My hypothesis is that companies are somehow de-incentivized to supply drugs due to regulation. But why wouldn't eager young companies step up to meet this urgent medical need?

The human immunodeficiency virus HIV-1 establishes persistent infections in humans which lead to acquired immunodeficiency syndrome (AIDS). The HIV-1 envelope glycoproteins, gp120 and gp41, are assembled into a trimeric complex that mediates virus entry into target cells. HIV-1 entry depends on the sequential interaction of the gp120 exterior envelope glycoprotein with the receptors on the cell, CD4 and members of the chemokine receptor family.

Dear Clean-Subset ZINC users

We updated the filtering rules for clean subsets. We were incorrectly filtering out any charged basic amine (!) instead of just quarternary amines and constituitively charged N-alkylated aromatic nitrogens.

The "clean shards" was the first to appear, this morning, to be followed this evening by clean-leads and clean-fragments. "clean-drugs" and "all-clean" will appear by the weekend.

We appreciate your feedback. You can contact us on http://facebook.com/zincdb or tweet us @chem4biology.

John

Dear ZINC Fans

We introduced target detail pages today. The goal is to summarize everything we know about each target, and also to offer links among targets. For now, the report is basic, but you can see what it can do using Dopamine D2 Receptor, Human as an example:

http://zinc.docking.org/targets/DRD2_HUMAN

We hope you find this interesting and useful. We welcome feedback on http://facebook.com/zincdb or tweets @chem4biology.

John

check it out. We are grateful to John Overington and EBI for producing such a marvelous public resource. We hope you find the intersection of Med Chem Space and Purchasable Chemical Space in ZINC useful.

Dear ZINC Users

ChEMBL13 is now ready for download, http://zinc.docking.org/catalogs/chembl13. The purchasable only subset is also now available: http://zinc.docking.org/pbcs/chembl13.

We will be updating target annotations to ChEMBL 13 over the next 24 hours. It is possible that some functions will not work transiently. If you get a wierd result, try again a few minutes later. We will let you know when we have finished.

John

Dear patient and kind DOCK Blaster users and ZINC users

1. We fixed a long standing bug that prevented you from doing large database screens. To make up for our past misdeeds, we have enlarged the maximum size of database you can dock to 6M, allowing you to dock lead like subsets.

Explanation: At least a dozen people have been asking about this, and I have been very slow and stupid. The reason was, if you are "inside UCSF" you could see them, it was only for public users that the databases were slowly disappearing. I finally figured it out today. Thank you for your patience.

Dear ZINC fans and ring enthusiasts

We've recently started organizing ZINC by rings. Three kinds in fact, Bevis-Murcko scaffolds, ring systems (no acyclic single bonds), and simple rings (exocyclic double bonds preserved), as per the MIB software by molinspiration.com. We're using the software in a slightly unorthodox fashion. Please contact John Irwin to discuss if you object with what we've done.