Revision as of 20:23, 24 May 2024
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)
|
| 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 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.
|