ZINC26

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.

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 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.