Smallworld Databases: Difference between revisions

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{| class="wikitable"
{| class="wikitable"
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! Database !! Description
! Database !! Description (Always latest version available, shows number when available)
|-
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| BB-All-2020Q2-26.7M.anon || some description
| BB-All-2020Q2-26.7M.anon || All building blocks in ZINC.
|
| BB-Now-2020Q2-1.6M.anon || All in-stock building blocks.
|-
|-
| BB-Now-2020Q2-1.6M.anon ||  
| ChemSpace-BB-Stock-Mar2022 || Building blocks sold by ChemSpace from stock.
|-
|-
| ChemSpace-BB-Stock-Mar2022 ||
| ChemSpace-SC-Stock-Mar2022 || Screening compounds sold by ChemSpace.
|-
|-
| ChemSpace-SC-Stock-Mar2022 ||
| In-Stock-2020Q2-13.8M.anon || All ZINC in stock compounds.
|-
|-
| In-Stock-2020Q2-13.8M.anon ||  
| Informer-Set-22Q3-4M || The ZINC "informer set" (compounds that can be purchased quickly, within a week or so).
|-
|-
| Informer-Set-22Q3-4M ||
| Mcule-BB-22Q1-2.1M || Building blocks sold by Mcule
|-
|-
| Mcule-BB-22Q1-2.1M ||
| Mcule-22Q1-8.7M || Mcule screening compounds.
|-
|-
| Mcule-22Q1-8.7M ||
| Mcule-Full-22Q1-56M || Mcule, all compounds
|-
|-
| Mcule-Full-22Q1-56M ||
| Mcule-V-22Q1-47M || Mcule, make-on-demand.
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| Mcule-V-22Q1-47M ||
| MculeUltimate_20Q2_126M || Mcule "Ultimate" library.
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|-
| MculeUltimate_20Q2_126M ||
| REAL-Database-22Q1-4.5B || Enamine REAL database. (publicly available)
|-
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| REAL-Database-22Q1-4.5B ||
| Wait-OK-2020Q2-1.2B.anon || ZINC compounds, in stock combined with make-on-demand.
|-
|-
| Wait-OK-2020Q2-1.2B.anon ||
| WuXi-20Q4-2.2B || WuXi compounds, almost all make-on-demand.
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| WuXi-20Q4-2.2B ||
| ZINC-All-2020Q2-1.46B.anon || All compounds in ZINC20, including annotated only (not purchasable) compounds.
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|-
| ZINC-All-2020Q2-1.46B.anon ||
| ZINC-Interesting-2020Q2-300K.anon || Drugs, bioactive, natural products, biogenic, or otherwise annotated for activity.
|-
| ZINC-Interesting-2020Q2-300K.anon ||
|-
|-
|}
|}
=== swp.docking.org ===
=== swp.docking.org ===
{| class="wikitable"
{| class="wikitable"

Revision as of 18:10, 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
el2_22Q1_290K some description
REAL-Space-22Q1-21B
y1-22Q3-57M
zinc22-All

swc.docking.org

Database Description
REAL-UCSF-21Q4-18.5B some description

swbb.docking.org

Database Description
ChemSpace-BB-Stock-Mar2022 some description
BB-All-2020Q2-26.7M.anon
BB-Now-2020Q2-1.6M.anon
Mcule-BB-22Q1-2.1M

swcc.docking.org

Database Description
el2_22Q1_290K some description
Piperazine-22Q3-57M

Arthor Databases

Tables of the arthor instances.

arthor.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
ChemSpace-SC-Stock-Mar2022-346K some description
HMDBMetabolites-20Q1-585
In-Stock-19Q4-13.8M some description
Informer-Set-22Q3-4M
Mcule-22Q1-8.7M some description
Mcule-V-22Q1-51M
Mcule-BB-22Q1-2.1M some description
Mcule-Full-22Q1-60M
Mcule_ultimate_20Q2-126M some description
REAL-Database-22Q1-00
REAL-Database-22Q1-01 some description
TCNMP-20Q1-37K
Wait-OK-19Q4-1.1B some description
World-Drugs-20Q1-3K
WuXi-19Q4-339M some description
ZINC-All-19Q4-1.4B
ZINC-Interesting-2019Q4-307K some description
ZINC-On-Demand-19Q4-311M
ZINC20-ForSale-22Q1 some description

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)

arthorc.docking.org

Database Description
REAL_UCSF_21Q4_S some description
REAL_UCSF_21Q4_M(H15~H25)
REAL_UCSF_21Q4_M(H26~H29) some description
REAL_UCSF_21Q4_M(H30~H35)

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
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