ZINC26:Organization: Difference between revisions
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In interactive mode (magnifying glass) there are | In interactive mode (magnifying glass) there are four top levels into which all databases are organized. | ||
* Bioactive - molecules with reported biological activity | * Bioactive - molecules with reported biological activity | ||
| Line 5: | Line 5: | ||
* Special - do not fit in other categories | * Special - do not fit in other categories | ||
* Synthons - reagents you can buy | * Synthons - reagents you can buy | ||
The detailed breakdown of each of these is below. | |||
== Bioactive == | |||
* drugbank | |||
* food | |||
* hmdb | |||
* inVitro-01uM (ChEMBL36) | |||
* inVitro-03uM (ChEMBL36) | |||
* inVitro-10uM (ChEMBL36) | |||
* inVitro-30uM (ChEMBL36) | |||
* natural | |||
* metabolites | |||
* otherdrugs | |||
* other | |||
== Purchasable == | == Purchasable == | ||
* inStock-1 - | * inStock-1 - preferred sources for inStock screening compounds (SC) | ||
** chemspace | ** chemspace | ||
** chembridge | ** chembridge | ||
| Line 15: | Line 30: | ||
** sial | ** sial | ||
* inStock-2 - Other | * inStock-2 - Other vendors | ||
** chemdiv | ** chemdiv | ||
** many many others | ** many many others | ||
* onDemand-1 - our preferred sources for onDemand SC | * onDemand-1 - our preferred sources for onDemand SC | ||
| Line 36: | Line 48: | ||
=== inStock-2 === | === inStock-2 === | ||
=== onDemand-1 === | === onDemand-1 === | ||
| Line 45: | Line 53: | ||
=== onDemand-2 === | === onDemand-2 === | ||
== Special == | == Special == | ||
* Aggregators - so far only one "special" database. | * Aggregators - so far only one "special" database, about 15,000 compounds. See advisor.docking.org | ||
* Frontier - new libraries from Enamine and others | * Frontier - new libraries from Enamine and others | ||
* Hartwig - current research | * Hartwig - current research | ||
* Ellman - current research | * Ellman - current research | ||
* Commons - chemistry commons | * Commons - chemistry commons | ||
* macrocycles - purchasable macrocycles | |||
** Sept 2026 - 200M - peptidic - Enamine | |||
== Synthons (Smallworld) == | == Synthons (Smallworld) == | ||
* inStock | * inStock-1 | ||
** Chembridge BB | |||
** Molport BB | |||
** ChemSpace BB | |||
** Enamine BB | |||
* inStock-2 | |||
** | |||
** | |||
** | |||
* onDemand | * onDemand | ||
** FastMADE 120M | |||
** MADE 1.9 B | |||
** MADE_2h - deuterium enriched. 85K | |||
== Synthons (Arthor) == | == Synthons (Arthor) == | ||
* by_price | * by_price category: USD: 50, 100, 250, 500, 1000, fastMADE, MADE | ||
* by_role | * by_role: functional group, role in Chemistry commons | ||
* by_name | * by_name: by name. | ||
Revision as of 19:35, 29 September 2026
In interactive mode (magnifying glass) there are four top levels into which all databases are organized.
- Bioactive - molecules with reported biological activity
- Purchasable - screening compounds you can buy
- Special - do not fit in other categories
- Synthons - reagents you can buy
The detailed breakdown of each of these is below.
Bioactive
- drugbank
- food
- hmdb
- inVitro-01uM (ChEMBL36)
- inVitro-03uM (ChEMBL36)
- inVitro-10uM (ChEMBL36)
- inVitro-30uM (ChEMBL36)
- natural
- metabolites
- otherdrugs
- other
Purchasable
- inStock-1 - preferred sources for inStock screening compounds (SC)
- chemspace
- chembridge
- enamine
- mcule
- molport
- sial
- inStock-2 - Other vendors
- chemdiv
- many many others
- onDemand-1 - our preferred sources for onDemand SC
- Enamine M
- Enamine S
- OnePot
- xtalPi
- wuxi
- onDemand-2 - Other SC onDemand
- others
inStock-1
inStock-2
onDemand-1
onDemand-2
Special
- Aggregators - so far only one "special" database, about 15,000 compounds. See advisor.docking.org
- Frontier - new libraries from Enamine and others
- Hartwig - current research
- Ellman - current research
- Commons - chemistry commons
- macrocycles - purchasable macrocycles
- Sept 2026 - 200M - peptidic - Enamine
Synthons (Smallworld)
- inStock-1
- Chembridge BB
- Molport BB
- ChemSpace BB
- Enamine BB
- inStock-2
- onDemand
- FastMADE 120M
- MADE 1.9 B
- MADE_2h - deuterium enriched. 85K
Synthons (Arthor)
- by_price category: USD: 50, 100, 250, 500, 1000, fastMADE, MADE
- by_role: functional group, role in Chemistry commons
- by_name: by name.
- commons - chemistry commons
- covalent - covalent
- inStock
- onDemand
- within bioactive: inVitro (e.g. ChEMBL), inVivo (e.g. drugs), natural (natural products, metabolites)
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