Smallworld Databases: Difference between revisions
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! Database !! Description | ! Database !! Description (version, number of molecules) | ||
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| el2_22Q1_290K || | | el2_22Q1_290K || Ellman library 2 - isoquinuclidines | ||
|- | |- | ||
| REAL-Space-22Q1-21B || | | REAL-Space-22Q1-21B || Enamine private library - password protected. | ||
|- | |- | ||
| y1-22Q3-57M || | | y1-22Q3-57M || Damien Young library #1, substituted piperidines. | ||
|- | |- | ||
| zinc22-All || | | zinc22-All || ZINC-22 | ||
|- | |- | ||
|} | |} | ||
=== swc.docking.org === | === swc.docking.org === | ||
{| class="wikitable" | {| class="wikitable" | ||
Revision as of 18:12, 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 |
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 |