Smallworld and Arthor Databases

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Introduction

This page will detail the databases on smallworld and arthor.

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