John Irwin's blog

Making some changes to DOCK Blaster today FYI

Dear DOCK Blaster users

I am making some changes to DOCK Blaster today and tomorrow (May 28 and 29). I'm trying as much as possible to make these invisible, but it is a live system. Thus I'm posting this warning. If things seem broken (more broken than usual!) please wait an hour and try again. If still not working, please write me, being as specific as possible, and I'll do what I can to put it back the way it was before.

John accounts are free accounts are free and give you extra features in ZINC, DUDE and soon other programs. We try to approve them promptly, usually within 48 hours, often less. One person applied recently, and I goofed and deleted the account by accident, losing all the info. If you applied and did not get an approval letter, please try again, and accept my apologies for deleting you the first time. John

ChEMBL 16 was released today

Better, faster, stronger.

Amazing turnover in the chemical marketplace

Dear ZINC Fans

Enamine,, the single biggest contributor to ZINC, just released an update of their REAL (make on demand) library this month. Naturally, like all vendor catalogs, we will update it promptly in ZINC. It will take a little time, however, since this catalog contains 25.5 million compounds. Among these, only 1.6 million have even partial stereochemistry specified. After stereochemical enumeration of up to four implied stereoisomers, this could easily result in over 50M new compounds in ZINC. Hurray!

Graphical ZINC browser available

Dear ZINC Fans

Prof. Jean-Louis Reymond and his student Mahendra Awale have generously arranged for an MQN browser of ZINC. A preliminary version of the "all purchasable" subset is now available.

The Reymond Group website:
More about Molecular Quantum Numbers (MQN):

DOCK Blaster fixed

Dear DOCK Blaster Fans

DOCK Blaster has been broken for over a week due to my carelessness. It has now been fixed. Please accept my regrets, and my promise to try to do better going forward.

For those of you who alerted me to this, thank you! And sorry to be so slow!


Drug, in man and building block libraries updated

Dear ZINC fans

We have updated a few other special libraries:

96. Zdd - ZINC Drug database - approved drugs you can buy as pure compounds -
104. Zim - ZINC in man database - compounds you can buy that have been in man -
109. Znd - ZINC natural derivatives - chemical modifications of natural products.

100. Zbb-now - building blocks for immediate delivery -

Biogenic libraries updated

Dear ZINC fans and natural products fans

We have updated the ZINC biogenic libraries, and have created some new subsets. Where?
1. Subsets->Properties and then clicking on the Special tab:
2. Individual biogenic product catalogs by going to Subset->Catalog and clicking on the NP tab:

We have updated subsets:
98. Zbc - ZINC purchasable biogenic compounds (formerly Znp, ZINC natural products) and
97. Zmd - ZINC purchasable (primary) metabolites database

Purchasable Bioactive Compound libraries updated

Dear ZINC Fans and fans of bioactive compounds

We have updated the purchasable bioactive compound libraries. These are intersections of annotated catalogs with purchasable chemical space. Thus for instance, take the BitterDB library of taste and smell molecules. How many of these can be bought, somewhere on the planet? You can find out in ZINC. And you can download them and dock them or screen them using some other technology. How many nutraceuticals can you buy as pure compounds for research? ZINC knows.

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