Did you ever wonder how many molecules were added to ZINC today?

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:

http://zinc15.docking.org/substances/subsets/now/?purchasable_since=2016...

If you want everything you can buy, then use:

http://zinc15.docking.org/substances/subsets/for-sale/?purchasable_since...

Please note that we use GMT times, so although it is still only 8:30pm in San Francisco, we've already added 10s of thousands of molecules tomorrow, UTC.

John

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on demand

Thank you for your question about ZINC and your helpful feedback.

We have been working hard to make ZINC15 the best we can, and we welcome comments such as yours that help us improve.

Taking your questions in turn.

1. on demand compounds are made to order and delivered in 4-6 weeks with 80% purchase success. Thus if you want 20 compounds, order 25, on average. We use on demand extensively with great success.

2. boutique is really three categories that we combine to keep things simple:
a. like on demand, but more expensive.
b. like on demand, but we're not sure you'll get 80% of what you order
c. just plain expensive. (more than average $100/sample for screening)

3. As for downloads, have you tried the tranche browser? Now available in both 2D and 3D?
http://zinc15.docking.org/tranches/home/
https://www.youtube.com/watch?v=TVf5eCO4p8Q

4. As for gzip: All big files (pdbqt, sdf, mol2) are gzipped, but smaller ones (smiles, txt) are not. We'll investigate compressing the smaller ones too. We did it this way because we thought it would be most useful. I believe modern technology gzips them on the fly from server to client, but I'll check.

I gave you 4 answers to 3 questions. Let me know if there are more...

-- sent from my iZINC

On demand compounds

John and fellow Zinc Fans

Perhaps the answer to my question is somewhere on the site, but if so it was not easy to find!
What is in the category of 'on demand', a massive total of 95M compounds, that is not in the 'in stock' and 'boutique' subsets. Would these be compounds that are theoretically available, but have not yet been synthesized, so called virtual compounds.

In addition I have found it quite hard to get recent compound subsets such as 'boutique' and 'in stock' using the GUI. The downloads start, but proceed slowly and stop sometime later in the day or night. The older methods in Zinc12 allowed much easier access to the data I think. Secondly, are the data sets compressed with gzip, if not then thsi would save a lot of bandwidth.

I guess that is 3 questions then!

mforster

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