Smallworld and Arthor Databases

Jump to navigation Jump to search


This page details the databases on Smallworld and Arthor.

Smallworld slides/presentations <--- very good, more detailed overview of how the technology works <--- random slides i found not that interesting

Smallworld Databases

Tables of the five smallworld instances running on abacus.

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.

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

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

Database Description
el2_22Q1_290K Ellman library 2. isoquinuclidines
Piperazine-22Q3-57M Damien Young library 1.

Arthor Databases

Tables of the arthor instances.

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

Database Description
el2_22Q1 some description
REAL-Space-22Q1-01 some description
REAL-Space-22Q1-03 some description
REAL-Space-22Q1-05 some description
REAL-Space-22Q1-07 some description

Database Description
BB-10-22Q1 some description
BB-30-22Q1 some description
BB-50-22Q1 some description
BB-InStock-22Q1 some description
Mcule-BB-22Q1-2.1M some description

Database Description
el2_22Q1 some description