ZINC26 - Revision history

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← Older revision		Revision as of 17:53, 8 July 2026
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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.

			* help page: [[ZINC26:Help]]

	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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 == 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 [[ZINC26:Principles | principles]].
@@ Line 42: / Line 15: @@
 * we are still working on adding a net_charge column.
 * we suggest you proceed as follows.
 [[Category:ZINC26]]

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← Older revision		Revision as of 19:30, 7 July 2026
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	~~This~~ is ~~the main page~~ for ~~ZINC26, the new version that was started~~ in ~~spring of 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 ~~[[ZINC26:Principles \| principles]]~~.		== 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.

	ZINC26 ~~is organized into three main areas~~.		== Interactive interface ==
			ZINC26 has many catalogs of both purchasable and bioactive compounds, which allow many interesting questions to be answered almost instantly.

	== ~~1. Purch - purchasable molecules~~ ==		== Organization ==
			* (mostly non-covalent) Screening compounds
			* Bioactive compounds (ChEMBL, natural products, drugs, etc)
			* Building blocks
			* Covalent compounds.
			* maybe chemistry commons.

	~~Catalogs of purchasable molecules are organized as follows:~~		* Within screening compounds, we organize by vendor and heavy atom count (HAC).
	* ~~cc - chemistry commons. These can be made from commercially availabile building blocks~~		* Covalent are organized by warhead
	* ise - in stock economical (~~5 of these so far~~)		* building blocks are organized by warhead and by vendor
	* ~~iso - in stock other (192 of these)~~		* ChEMBL compounds are organized by target.
	* ~~ode - on demand economical (6 of these, working)~~		* Purchasable are organized by "Plus" (we have had a better experience) and regular.
	* ~~odo - on demand other (41 of these)~~
	* ~~oth - other catalogs~~ (~~5 of these~~)

	== ~~2. Bioact - bioactive molecules from public sources~~ ==		== 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

	~~There are three kinds~~ of ~~bioactives~~: ~~invitro, invivo and natural~~		The new database is organized around a set of [[ZINC26:Principles \| principles]].


	~~== 3. Purchbioact - purchasable bioactives and their close analogs ==~~

	* for example Purchbioact/invivo/approve/fda1/oth/DB00250.ambint.src.txt.anon.map.txt

	~~is FDA approved molecules, as located within the "other" catalog Ambint. Here, the molecule DB00250.~~


	~~== 4~~. ~~Covalent ==~~

	== ~~5. Building blocks~~ ==		== 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

	~~There~~ are ~~also~~		== Tutorial in how to use datawarrior ==
	* ~~2D searching tools~~		* the columns in datawarrior are as follows.
	* ~~3D databases for docking in ready-to-download formats~~		* we are still working on adding a net_charge column.
			* we suggest you proceed as follows.



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

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← Older revision		Revision as of 20:19, 26 March 2026
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	== 1. Purch - purchasable molecules ==		== 1. Purch - purchasable molecules ==

			Catalogs of purchasable molecules are organized as follows:
			* cc - chemistry commons. These can be made from commercially availabile building blocks
			* ise - in stock economical (5 of these so far)
			* iso - in stock other (192 of these)
			* ode - on demand economical (6 of these, working)
			* odo - on demand other (41 of these)
			* oth - other catalogs (5 of these)

	== 2. Bioact - bioactive molecules from public sources ==		== 2. Bioact - bioactive molecules from public sources ==

			There are three kinds of bioactives: invitro, invivo and natural


	== 3. Purchbioact - purchasable bioactives and their close analogs ==		== 3. Purchbioact - purchasable bioactives and their close analogs ==

			* for example Purchbioact/invivo/approve/fda1/oth/DB00250.ambint.src.txt.anon.map.txt

			is FDA approved molecules, as located within the "other" catalog Ambint. Here, the molecule DB00250.


	== 4. Covalent ==		== 4. Covalent ==

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New page

This is the main page for ZINC26, the new version that was started in spring of 2026.

The new database is organized around a set of [[ZINC26:Principles | principles]].

ZINC26 is organized into three main areas.

== 1. Purch - purchasable molecules ==

== 2. Bioact - bioactive molecules from public sources ==

== 3. Purchbioact - purchasable bioactives and their close analogs ==

== 4. Covalent ==

== 5. Building blocks ==

There are also
* 2D searching tools
* 3D databases for docking in ready-to-download formats

[[Category:ZINC26]]