ZINC22:Layers: Difference between revisions
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* /zinc-22a/ - This is the 3.06M Enamine in stock set. thanks to JK Lyu for suggesting it. It was last built in July 2023. We intend to rebuild it at least once a year. | * /zinc-22a/ - This is the 3.06M Enamine in stock set. thanks to JK Lyu for suggesting it. It was last built in July 2023. We intend to rebuild it at least once a year. | ||
* /zinc-22c/ - zwitterions in progress | * /zinc-22c/ - zwitterions in progress | ||
* /zinc-22d/ - additions to /zinc-22x/. | |||
* /zinc-22g/ - This is the "informer set", in stock from ZINC20. The idea is that these compounds are in stock for rapid acquisition, and make ideal fast tests of your docking model. Our aim is to rebuild at least twice a year. It was last rebuilt in May 2023. | * /zinc-22g/ - This is the "informer set", in stock from ZINC20. The idea is that these compounds are in stock for rapid acquisition, and make ideal fast tests of your docking model. Our aim is to rebuild at least twice a year. It was last rebuilt in May 2023. | ||
* /zinc-22j/ - (unused) | |||
* /zinc-22n/ - the biggest single layer starting in 2021. | * /zinc-22n/ - the biggest single layer starting in 2021. | ||
* /zinc-22w/ - Enamine Macrocycles first attempt May 2024 | * /zinc-22v/ - anions. Also, k, l, m, o, p, q, r, s. | ||
* /zinc-22w/ - Enamine Macrocycles first attempt May 2024 (briefly used for anions in 2020, all of these were deleted) | |||
* /zinc-22x/ - the original first layer starting 2020. | * /zinc-22x/ - the original first layer starting 2020. | ||
* /zinc-22y/ - delta update starting May 2024 | * /zinc-22y/ - delta update starting May 2024 | ||
Revision as of 18:46, 16 May 2024
Layers in ZINC-22 are generally used to help us build ZINC faster in 3D. As such, the different layers, e.g. /zinc-22x/ or /zinc-22n/ do not have any intrinsic meaning, and should _all_ be docked.
A couple of layers do have special meaning.
- /zinc-22a/ - This is the 3.06M Enamine in stock set. thanks to JK Lyu for suggesting it. It was last built in July 2023. We intend to rebuild it at least once a year.
- /zinc-22c/ - zwitterions in progress
- /zinc-22d/ - additions to /zinc-22x/.
- /zinc-22g/ - This is the "informer set", in stock from ZINC20. The idea is that these compounds are in stock for rapid acquisition, and make ideal fast tests of your docking model. Our aim is to rebuild at least twice a year. It was last rebuilt in May 2023.
- /zinc-22j/ - (unused)
- /zinc-22n/ - the biggest single layer starting in 2021.
- /zinc-22v/ - anions. Also, k, l, m, o, p, q, r, s.
- /zinc-22w/ - Enamine Macrocycles first attempt May 2024 (briefly used for anions in 2020, all of these were deleted)
- /zinc-22x/ - the original first layer starting 2020.
- /zinc-22y/ - delta update starting May 2024
- /zinc-22z/ - Xinyu protonation. probably defunct.
There is more, but we don't want to disclose it for now. Assume other molecules are make-on-demand. We will tell you more when we are ready. By default, assume if not described above, the layer is just additive to the base /zinc-22x/.