Dear ZINC Fans
We all know ZINC keeps growing. It now contains 218 M purchasable molecules.
And if you ask me, I'll tell you that we add tens of thousands of molecules to ZINC every day, certainly averaged over a year.
Did you ever wonder how many molecules were added today? Now you can easily find out. For instance, suppose you are interested just in "in stock" molecules, whether available directly from vendors or via procurement agents, such as MolPort or eMolecules. For May 31st, the answer is:
We are back! We promise to do our utmost to avoid that kind of outage in future!
Dear ZINC Fans
ZINC15 is offline this morning as we undo some maintenance we did last night. We hope to be back up again very soon, but right now, we're not sure how long it is going to take.
Thanks for your patience!
ZINC Database Team
Peter Kenny @pwk2013 just brought an interesting paper to my attention:
Privileged Scaffolds or Promiscuous Binders: A Comparative Study on Rhodanines and Related Heterocycles in Medicinal Chemistry
In short, hydantoins, rhodanines, thiohydantoins, and thiazolidinediones might not be as problematic (PAINs-y) as is often widely assumed. Interesting data, definitely worth a look before you throw out that baby with your bathwater.
Dear Ligand Discovery Fans
There is a new tool to help you find PAINS patterns, part of ZINC15:
Enter the molecule (SMILES, ZINC ID, Name or Draw it) and click "Identify". If a PAINS pattern matches, it will be shown. An empty result indicates no match. Since it is in ZINC15, it is scriptable. You can run it on millions of molecules, for free.
Dear ZINC15 Fans
Thank you to everyone who has written us asking about 3D models in ZINC15. As we said in the paper and on our wiki, we would start updating the 3D models in December 2015. Tomorrow is day 1.
Dear ZINC users
zinc.docking.org is down for emergency maintenance. We will bring it back up as soon as we can. Probably later Monday evening in San Francisco. We regret any inconvenience. In the meantime, please check out zinc15.docking.org, which supports many of the features of zinc12, and many more. ZINC15 will replace ZINC12 completely in the summer of 2016.
Dear ZINC Fans
Our users ask several questions:
1) When will ZINC12 and ZINC15 be updated?
2) How long will the transition from ZINC12 to ZINC15 take?
3) Which one should I use? ZINC12 or ZINC15?
We take these up in turn.
Raj Patel writes on twitter: @chem4biology hi all, can anybody tell me how to download the updated molecules from nov 2014 to nov 2015 ?????
Thanks for your question and your interest in ZINC. We have been putting all our effort into a new version of ZINC, ZINC15, which has recently appeared at JCIM. After that, all our effort went into the NIH grant that supports ZINC.
In the past week, I've been digging through all the deferred tasks, and one of these was updating ZINC12 catalogs. First, individual vendors, then the "lead like", "fragment like" and so on subsets.