Smallworld Databases: Difference between revisions
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| Chembridge On Demand 23Q4 22B | | Chembridge On Demand 23Q4 22B | ||
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| | | Macrocycles Make on Demand 23Q4. 9.9K | ||
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| | | REAL-Space-22Q1-21B || Enamine private library | ||
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| zinc22-All || ZINC-22 | | zinc22-All || ZINC-22 | ||
Revision as of 20:19, 24 May 2024
Introduction
This page details the databases on Smallworld and Arthor.
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 |
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-BB-22Q1-2.1M | Mcule building blocks |
swcc.docking.org
| Database | Description |
|---|---|
| el2_22Q1_290K | Ellman library 2. isoquinuclidines |
| Piperazine-22Q3-57M | Damien Young library 1. |
Arthor Databases
Tables of the arthor instances.
arthor.docking.org
| Database | Description |
|---|---|
| BB-50-22Q1 | ZINC20 Building blocks, best price/delivery-speed combination |
| BB-40-22Q1 | ZINC20 building blocks, second tier in stock. |
| BB-30-22Q1 | ZINC20 building blocks, third tier in stock |
| BB-20-22Q1 | ZINC20 make-on-demand building blocks. Likely >> $500 . Likely 6 weeks or more. |
| BB-10-22Q1 | ZINC20 make-on-demand or expensive building blocks. Like >> $1000. Likely 6 weeks or more. |
| BB-ForSale-22Q1 | ZINC20 building blocks (50+40+30+20+10) |
| BB-InStock-22Q1 | ZINC20 building blocks (50+40+30) |
| ChemSpace-BB-Stock-Mar2022-712K | ChemSpace building blocks |
| ChemSpace-SC-Stock-Mar2022-346K | ChemSpace screening compounds |
| HMDBMetabolites-20Q1-585 | HMDB Metabolites |
| In-Stock-19Q4-13.8M | ZINC20 in stock |
| Informer-Set-22Q3-4M | ZINC20 informer set (fast delivery, modest prices) |
| Mcule-22Q1-8.7M | Mcule Screening compounds |
| Mcule-V-22Q1-51M | Mcule make on demand |
| Mcule-BB-22Q1-2.1M | some description |
| Mcule-Full-22Q1-60M | Mcule SC+BB |
| Mcule_ultimate_20Q2-126M | Mcule Ultimate |
| REAL-Database-22Q1-00 | Enamine REAL one part |
| REAL-Database-22Q1-01 | Enamine REAL another part |
| TCNMP-20Q1-37K | Traditional Chinese Medicine database |
| Wait-OK-19Q4-1.1B | ZINC20 in stock and make on demand |
| World-Drugs-20Q1-3K | ZINC20 drugs |
| WuXi-19Q4-339M | WuXi make-on-demand |
| ZINC-All-19Q4-1.4B | All ZINC20 |
| ZINC-Interesting-2019Q4-307K | ZINC20 annotated, bioactive |
| ZINC-On-Demand-19Q4-311M | ZINC20 make on demand |
| ZINC20-ForSale-22Q1 | ZINC20 for sale |
arthorp.docking.org
| Database | Description |
|---|---|
| el2_22Q1 | some description |
| REAL-Space-22Q1-00 | |
| REAL-Space-22Q1-01 | some description |
| REAL-Space-22Q1-02 | |
| REAL-Space-22Q1-03 | some description |
| REAL-Space-22Q1-04 | |
| REAL-Space-22Q1-05 | some description |
| REAL-Space-22Q1-06 | |
| REAL-Space-22Q1-07 | some description |
| zinc22-22Q1(H01~H25) |
arthorbb.docking.org
| Database | Description |
|---|---|
| BB-10-22Q1 | some description |
| BB-20-22Q1 | |
| BB-30-22Q1 | some description |
| BB-40-22Q1 | |
| BB-50-22Q1 | some description |
| BB-ForSale-22Q1 | |
| BB-InStock-22Q1 | some description |
| ChemSpace-BB-Stock-Mar2022-712K | |
| Mcule-BB-22Q1-2.1M | some description |
arthorcc.docking.org
| Database | Description |
|---|---|
| el2_22Q1 | some description |