ZINC26:Help: Difference between revisions
m (→Work in progress: adsf) |
m (→Database Organization: aSD) |
||
| Line 4: | Line 4: | ||
In both the interactive and batch interfaces, the top level categories are: | In both the interactive and batch interfaces, the top level categories are: | ||
* [ZINC26:Bioactive Databases]] - molecules with reported biological activity | * [[ZINC26:Bioactive Databases]] - molecules with reported biological activity | ||
* [[ZINC26:Purchasable Databases]] - screening compounds you can buy | * [[ZINC26:Purchasable Databases]] - screening compounds you can buy | ||
* [[ZINC26:Special Databases]]. do not fit elsewhere, includes covalent, chemistry commons. | * [[ZINC26:Special Databases]]. do not fit elsewhere, includes covalent, chemistry commons. | ||
Latest revision as of 17:41, 2 October 2026
ZINC26 is a search tool for purchasable and precedented bioactive chemical space. It uses Smallworld and Arthor technology from NextMove Software to allow billions of molecules to be searched in seconds. There are three ways to use ZINC26: Interactive, Batch, and an API.
Database Organization
In both the interactive and batch interfaces, the top level categories are:
- ZINC26:Bioactive Databases - molecules with reported biological activity
- ZINC26:Purchasable Databases - screening compounds you can buy
- ZINC26:Special Databases. do not fit elsewhere, includes covalent, chemistry commons.
- ZINC26:Catalogs:Synthons - reagents you can buy
How to use the Interface
Batch interface
ZINC26 batch allows you to search all purchasable molecules to find the most similar in a short transaction. The resulting zip file can be downloaded and opened with DataWarrior (openmolecules.org, free). A guide on using DataWarrior to navigate the results is available ZINC26:DataWarrior.
| Batch Category | # files | size | Catalogs |
|---|---|---|---|
| Purchasable | 51 | 300B | Enamine REAL, ChemSpace FS5, WuXi GalaXi, |
| Bioactive | 3 | 1M | Drugbank, ChEMBL 1uM, Coconut, other NP |
Interactive interface
ZINC26 has many catalogs of both purchasable and bioactive compounds, which allow many interesting questions to be answered almost instantly. The interactive interface searches specific databases subsets you select, from a few to a few billion molecules each.
The API
Description here.
Levels of Access and Limitations
- There are four levels of access.
- anonymous users - no login required. One molecule at a time in batch.
- All Smallworld databases are visibile, but only small Arthor databases are visible.
- authenticated users - more privileges. Ten molecules at a time in batch.
- All Arthor databases are visible, but there is a time limit on searches.
- UCSF users - more access for folks in our research group.
- Higher limits required for our own research and testing
Questions I can ask
Updates / Status
- writing paper
- checking everything
- testing
- we need to create/update the "All-" databases
Report Problems / Suggestions
- Use our usual form for reporting problems: https://forms.gle/LZV1FCmLWxUWznVi9
- Send us catalogs that you do not see indexed.