Smallworld and Arthor Databases: Difference between revisions

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== Smallworld Databases ==
== Smallworld Databases ==
Tables of the five smallworld instances running on abacus.
Tables of the five smallworld instances running on '''abacus'''.
=== sw.docking.org ===
=== sw.docking.org ===
{| class="wikitable"
{| class="wikitable"
|+ Caption text
|-
! 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 ===
{| class="wikitable"
|-
! 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 ===
{| class="wikitable"
|-
! 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 ===
{| class="wikitable"
|-
! 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 ===
{| class="wikitable"
|-
|-
! Database !! Description
! Database !! Description
|-
|-
| BB-All-2020Q2-26.7M.anon || some 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
|-
|-
| BB-Now-2020Q2-1.6M.anon ||  
| WuXi-19Q4-339M || WuXi make-on-demand
|-
|-
| ChemSpace-BB-Stock-Mar2022 ||
| ZINC-All-19Q4-1.4B || All ZINC20
|-
|-
| ChemSpace-SC-Stock-Mar2022 ||
| ZINC-Interesting-2019Q4-307K || ZINC20 annotated, bioactive
|-
|-
| In-Stock-2020Q2-13.8M.anon ||  
| ZINC-On-Demand-19Q4-311M || ZINC20 make on demand
|-
|-
| Informer-Set-22Q3-4M ||
| ZINC20-ForSale-22Q1 || ZINC20 for sale
|-
|-
| Mcule-BB-22Q1-2.1M ||
|}
 
=== arthorp.docking.org ===
{| class="wikitable"
|-
|-
| Mcule-22Q1-8.7M ||
! Database !! Description
|-
|-
| Mcule-Full-22Q1-56M ||
| el2_22Q1 || some description
|-
|-
| Mcule-V-22Q1-47M ||
| REAL-Space-22Q1-00 ||  
|-
|-
| MculeUltimate_20Q2_126M ||
| REAL-Space-22Q1-01 || some description
|-
|-
| REAL-Database-22Q1-4.5B ||
| REAL-Space-22Q1-02 ||  
|-
|-
| Wait-OK-2020Q2-1.2B.anon ||
| REAL-Space-22Q1-03 || some description
|-
|-
| WuXi-20Q4-2.2B ||
| REAL-Space-22Q1-04 ||  
|-
|-
| ZINC-All-2020Q2-1.46B.anon ||
| REAL-Space-22Q1-05 || some description
|-
|-
| ZINC-Interesting-2020Q2-300K.anon ||
| REAL-Space-22Q1-06 ||
|-
| REAL-Space-22Q1-07 || some description
|-
| zinc22-22Q1(H01~H25) ||  
|-
|-
|}
|}
=== swp.docking.org ===
=== arthorbb.docking.org ===
{| class="wikitable"
{| class="wikitable"
|+ Caption text
|-
|-
! Database !! Description
! Database !! Description
|-
|-
| el2_22Q1_290K || some description
| BB-10-22Q1 || some description
|-
|-
| REAL-Space-22Q1-21B ||
| BB-20-22Q1 ||  
|-
|-
| y1-22Q3-57M ||  
| BB-30-22Q1 || some description
|-
|-
| zinc22-All ||
| 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 ===
{| class="wikitable"
|-
! Database !! Description
|-
| el2_22Q1 || some description
|-
|-
|}
|}
== Arthor Databases ==

Revision as of 18:27, 16 December 2022

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