ZINC-22 news of Jan-22: Difference between revisions
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including over 100M new molecules H19 and under as well as hundreds of millions in the H20-H24 range. | including over 100M new molecules H19 and under as well as hundreds of millions in the H20-H24 range. | ||
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Revision as of 17:16, 1 February 2022
We are making a lot of progress with ZINC-22, but there are some things you need to be aware of. These are described in this wiki page: [1]
- 1. About 47.5 M 3D molecules were deleted. This was because of a book keeping problem that was too expensive to fix. If you docked and picked from these 47.5 M compounds, you will still be able to buy them, but they won't look up correctly in cartblanche22. These molecules will be rebuilt, but will have different numbers.
We really did not want to do this, but here we are. All other options were worse.
- 2. We have rebuilt ZINC20 in ZINC-22 aka /zinc-22g/. It is being installed right now (we are on H12 going to H29 by end of day).
New faster and more reliable tools are arriving soon, later this month, we hope.
- 3. ZINC-22 is at 3.35 billion. We are seeing a surge this month now that new disks have arrived,
including over 100M new molecules H19 and under as well as hundreds of millions in the H20-H24 range.