Smallworld Databases: Difference between revisions
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== Introduction == | == Introduction == | ||
This page details the databases on Smallworld | This page details the databases on Smallworld | ||
{{TOCright}} | {{TOCright}} | ||
| Line 58: | Line 58: | ||
|- | |- | ||
| zinc22-All || ZINC-22 | | zinc22-All || ZINC-22 | ||
|- | |||
| Accessible-BB-94M-25Q1 || 2 Component reaction enumerated product list from Fe Library | |||
|- | |- | ||
|} | |} | ||
| Line 87: | Line 89: | ||
| y1-22Q3-57M || Damien Young library #1, substituted piperidines. | | y1-22Q3-57M || Damien Young library #1, substituted piperidines. | ||
|} | |} | ||
== Database processing backlog == | |||
We have more databases than we have yet indexed. Here is our priority list | |||
* Xtal-Pi. /nfs/exe/2d/vendors/annotated/XtalPi | |||
* Onepot. /mnt/nfs/mammoth/people/ak87/UCSF/OnePotAI/2025-08-2.7B. | |||
/mnt/nfs/mammoth/people/ak87/UCSF/OnePotAI/2025-08-2.7B/TRANCHED | |||
* xREAL 2.0 T /wynton/group/bks/work/ak87/UCSF/SYNTHON-DOCK/REAL/xREAL/DECODING/DECODE-AK-v3-combined | |||
* KzChBr | |||
* WuXi? | |||
* Enamine REAL Space 78 B | |||
* Fe | |||
* Ir | |||
* /wynton/group/bks/work/dkranthi/MACROCYCLES/BUILDING/BUILT_MC/13M_BUILT | |||
Latest revision as of 20:10, 15 August 2025
Introduction
This page details the databases on Smallworld
Smallworld slides/presentations
https://www.nextmovesoftware.com/products/SmallWorld.pdf <--- very good, more detailed overview of how the technology works
https://www.nextmovesoftware.com/talks/Sayle_InterestingApplicationsOfChemicalGraphEditDistance_ACS_202303.pdf <--- random slides i found not that interesting
Smallworld Databases
Tables of the five smallworld instances running on abacus.
sw.docking.org
| Database | Description (Always latest version available, shows number when available) |
|---|---|
| ChemSpace-SC-Stock-Mar2022 | Screening compounds sold by ChemSpace. |
| In-Stock-2020Q2-13.8M.anon | All ZINC in stock compounds. |
| Informer-Set-22Q3-4M | The ZINC "informer set" (compounds that can be purchased quickly, within a week or so). |
| Mcule-22Q1-8.7M | Mcule screening compounds. |
| Mcule-Full-22Q1-56M | Mcule, all compounds |
| Mcule-V-22Q1-47M | Mcule, make-on-demand. |
| MculeUltimate_20Q2_126M | Mcule "Ultimate" library. |
| REAL-Database-22Q1-4.5B | Enamine REAL database. (publicly available) |
| Wait-OK-2020Q2-1.2B.anon | ZINC compounds, in stock combined with make-on-demand. |
| WuXi-20Q4-2.2B | WuXi compounds, almost all make-on-demand. |
| ZINC-All-2020Q2-1.46B.anon | All compounds in ZINC20, including annotated only (not purchasable) compounds. |
| ZINC-Interesting-2020Q2-300K.anon | Drugs, bioactive, natural products, biogenic, or otherwise annotated for activity. |
swp.docking.org
| Database | Description (version, number of molecules) |
|---|---|
| Chembridge On Demand 23Q4 22B | |
| Macrocycles Make on Demand 23Q4. 9.9K | |
| REAL-Space-22Q1-21B | Enamine private library |
| zinc22-All | ZINC-22 |
| Accessible-BB-94M-25Q1 | 2 Component reaction enumerated product list from Fe Library |
swbb.docking.org
| Database | Description |
|---|---|
| ChemSpace-BB-Stock-Mar2022 | Building blocks for sale from ChemSpace |
| BB-All-2020Q2-26.7M.anon | ZINC20 Building blocks for sale |
| BB-Now-2020Q2-1.6M.anon | ZINC20 Building blocks for rapid delivery (in-stock). |
| Mcule stock BB 23Q1 3.5M | can't be true, but try ordering and let us know |
| Mcule-BB-22Q1-2.1M | Mcule building blocks |
swcc.docking.org
| Database | Description |
|---|---|
| el2_22Q1_290K | Ellman library 2. isoquinuclidines |
| y1-22Q3-57M | Damien Young library #1, substituted piperidines. |
Database processing backlog
We have more databases than we have yet indexed. Here is our priority list
- Xtal-Pi. /nfs/exe/2d/vendors/annotated/XtalPi
- Onepot. /mnt/nfs/mammoth/people/ak87/UCSF/OnePotAI/2025-08-2.7B.
/mnt/nfs/mammoth/people/ak87/UCSF/OnePotAI/2025-08-2.7B/TRANCHED
- xREAL 2.0 T /wynton/group/bks/work/ak87/UCSF/SYNTHON-DOCK/REAL/xREAL/DECODING/DECODE-AK-v3-combined
- KzChBr
- WuXi?
- Enamine REAL Space 78 B
- Fe
- Ir
- /wynton/group/bks/work/dkranthi/MACROCYCLES/BUILDING/BUILT_MC/13M_BUILT