Smallworld Databases: Difference between revisions
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== Introduction == | == Introduction == | ||
This page details the databases on Smallworld | |||
{{TOCright}} | |||
== 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 === | |||
{| class="wikitable" | |||
|- | |||
! 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 === | |||
{| class="wikitable" | |||
|- | |||
! 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 === | |||
{| 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 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 === | |||
{| class="wikitable" | |||
|- | |||
! Database !! Description | |||
|- | |||
| el2_22Q1_290K || Ellman library 2. isoquinuclidines | |||
|- | |||
| y1-22Q3-57M || Damien Young library #1, substituted piperidines. | |||
|} | |||
[[Category:Smallworld]] | |||
[[Category:Databases]] | |||
[[Category:ZINC]] | |||
Latest revision as of 20:23, 24 May 2024
Introduction
This page details the databases on Smallworld
Smallworld slides/presentations
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. |