Introduction
This page details the databases on Smallworld and Arthor.
Smallworld slides/presentations
https://www.slideshare.net/NextMoveSoftware/smallworld-efficient-maximum-common-substructure-searching-of-large-databases
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)
|
| BB-All-2020Q2-26.7M.anon |
All building blocks in ZINC.
|
| BB-Now-2020Q2-1.6M.anon |
All in-stock building blocks.
|
| ChemSpace-BB-Stock-Mar2022 |
Building blocks sold by ChemSpace from stock.
|
| 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-BB-22Q1-2.1M |
Building blocks sold by Mcule
|
| 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)
|
| el2_22Q1_290K |
Ellman library 2 - isoquinuclidines
|
| REAL-Space-22Q1-21B |
Enamine private library - password protected.
|
| y1-22Q3-57M |
Damien Young library #1, substituted piperidines.
|
| 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
|