ZINC15 has been updated.
The 2D version (SMILES) is ready for download.
A few highlights:
13 million compounds in stock, 233 M including make-on-demand and 331 M including boutique.
Leads: 3.4 M stock, 93 M including on demand, 133 M including boutique.
Fragments: 824 K in stock, 7M including on demand and 24 M including boutique.
We will be updating the 2D tranches continuously going forward. We will announce substantial revisions.
The 3D updates will be available later this month. "very soon".
We have created a new tool for research in the area of molecular excipients.
We have just published a paper about it.
The website is online and ready to use:
This work is sponsored by the US Food and Drug Administration (FDA).
We're happy to talk to you if you have any questions about this new facility.
We hope you find it useful.
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.