ZINC26:Help

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.

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.

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.

Organization

• Top level: Purchasable and Bioactive
• within purchasable:
  • aristoStock - our preferred sources for inStock
  • aristoDemand - our preferred sources for onDemand
  • bBlocks - building blocks for synthesis
  • commons - chemistry commons
  • covalent - covalent
  • inStock
  • onDemand
• within bioactive: inVitro (e.g. ChEMBL), inVivo (e.g. drugs), natural (natural products, metabolites)

Current Contents and Status of Databases

• ZINC26:Databases

More notes

• Anonymous users can search for one molecule at a time in the batch interface, while logged in users may search for up to 10 molecules in a single transaction.
• You must complete a captcha each time you open a new window to protect us from bots.
• We throttle usage in various ways that allow us to offer a free public service without overloading.

Questions I can ask

Collectively, ZINC26 allows "what if" type searches of purchasable and biologically precedented chemical space. It allows the following questions.

• what are the most similar molecules I can purchase?
• what are the most similar molecules I can purchase from a given vendor (within a particular HAC range)?
• Does vendor X even sell compounds that look like my compound?
• what is the nearest drug to my compound?
• what is the nearest ChEMBL bioactive 1uM or better to my compound, and what target is it annotated for?
• what is the nearest ligand for some gene product, say DRD4, 1uM or better, to my compound?
• what is the nearest natural product to my compound?
• what is the nearest metabolite to my compound?
• more to follow (food, etc)

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.

Additional access with login

If you login, you get extra access. This includes:

• being able to search 10 SMILES at a time in batch instead of 1.
• access to Arthor
• access to Synthons

Work in progress

We are still assembling various "all-" type databases. They will appear soon, and will provide the ability to search all molecules to some heavy atom count in a single interactive search.