ZINC26: Difference between revisions

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== Introduction ==
== Introduction ==
ZINC26 is a search tool for purchasable chemical space. It uses Smallworld and Arthor technology from NextMove Software to allow searching billions of molecules in seconds. There is a batch interface and an interactive one.  
ZINC26 is a search tool for purchasable chemical space. It uses Smallworld and Arthor technology from NextMove Software to allow searching billions of molecules in seconds. There is a batch interface and an interactive one.  
== 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).
An approach of how to use DataWarrior may be found below.
== Interactive interface ==
ZINC26 has many catalogs of both purchasable and bioactive compounds, which allow many interesting questions to be answered almost instantly.
== Organization ==
* (mostly non-covalent) Screening compounds
* Bioactive compounds (ChEMBL, natural products, drugs, etc)
* Building blocks
* Covalent compounds.
* maybe chemistry commons.
* Within screening compounds, we organize by vendor and heavy atom count (HAC).
* Covalent are organized by warhead
* building blocks are organized by warhead and by vendor
* ChEMBL compounds are organized by target.
* Purchasable are organized by "Plus" (we have had a better experience) and regular.
== Advantages of logging in ==
If you request and use a login (free), you are entitled to additional access:
* search for up to 10 molecules per transaction, not just 1 for anonymous search
* access Arthor to search molecules that can not yet be indexed with Smallworld.
* access the API


The new database is organized around a set of [[ZINC26:Principles | principles]].
The new database is organized around a set of [[ZINC26:Principles | principles]].
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* we are still working on adding a net_charge column.  
* we are still working on adding a net_charge column.  
* we suggest you proceed as follows.  
* we suggest you proceed as follows.  


[[Category:ZINC26]]
[[Category:ZINC26]]

Revision as of 17:52, 8 July 2026

Introduction

ZINC26 is a search tool for purchasable chemical space. It uses Smallworld and Arthor technology from NextMove Software to allow searching billions of molecules in seconds. There is a batch interface and an interactive one.

The new database is organized around a set of principles.

API

  • zinc26dev.docking.org/docs describes how to use. Here is a short tutorial to get you started.

Coming soon

  • 3d database builder
  • additional data

Tutorial in how to use datawarrior

  • the columns in datawarrior are as follows.
  • we are still working on adding a net_charge column.
  • we suggest you proceed as follows.
Retrieved from "http://wiki.docking.org/index.php?title=ZINC26&oldid=17383"