John Irwin's blog

Need a subset somewhere inbetween? Try flagments and lugs!

When asked, we often recommend one of the "lead like" subsets of ZINC for general purpose hit discovery. "lead like" compounds, under 350 Daltons, are big enough to be spectrophotometrically observed, yet not too Hann-complex.

We also often recommend "fragment-like" subsets, because they are an excellent way to probe the chemical recognition of a site, although binding is often only observeable by direct biophysical methods (e.g. NMR, SPR, Xray).

Vendor catalog updates in the first week of April

We have updated ZINC to reflect the latest information from the following suppliers: Matrix, Synthonix, Vitasm, Frontier

We thank participating compound suppliers for their support of ZINC. If you are a compound supplier and would like your catalog included in ZINC, please write John Irwin jji at If you are a compound purchaser and would like to see a particular supplier included in ZINC, please also write me.

Two updated ZINC subsets available today (#1, #13)

Two UPDATED by-property ZINC subsets were released today:

"lead like" (subset 1) now has 2.7M purchasable compounds. (The previous version has 1.0M).

"clean drug like" (subset 13) now has 6.2M compounds (previous version was incompletely exported)

Two major EXPORTS are STILL IN PROGRESS - we hope to report them complete soon. They are

"drugs now" (subset 23) - rule-of-5 compounds for delivery in under 14 days. (will be 5.7M, no previous version available)

"everything" (subset 10). (will be 17.3 M, previously 8.5M)

Sorry it is taking so long. Thanks for your patience.

Catalog updates - March 2009

We have been updating ZINC. Here are some recent updates in March 2009.

Princeton Biomolecular (new)
Cayman Chemical (new)
NCI Diversity II (new)
Street Drugs (new)
Bosche Scientific (new)
MicroCombiChem (new)
Maybridge building blocks
Key Organics / Bionet

In Feb 2009, the follow catalogs were updated based on current catalogs from vendors. Depleted compounds were removed or marked "depleted" in ZINC, and new eligible compounds were added to ZINC.


Street Drugs now available in ZINC - sorry, no free samples :(

Street drugs are available from the group at, which they call "illicit". We though "street" seemed a little more neutral. Anyway, here's the link:

Good docking!

-- John

We think this subset may be particularly timely given the recent appearance of GPCR crystal structures for docking.

NCI Diversity II Subset

We have just updated ZINC with the latest NCI Diversity II subset containing 1364 ligands. This has been a very popular subset in the past for many people.

Here's the link:

Good docking!

In the news: 21 fabricated studies and industry consolidation

I don't usually read the WSJ blog, and I don't usually post negative news, but I thought this was interesting.

At the same time there are a number of articles on recent industry consolidation.

New ZINC database server went on-line today.

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

Trouble with ZINC today - Mon Dec 1

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

-- John

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