ZINC - Revision history

Khtang at 23:52, 10 January 2019

2019-01-10T23:52:05Z

← Older revision		Revision as of 23:52, 10 January 2019
Line 138:		Line 138:

	[[Category:ZINC]]		[[Category:ZINC]]
			[[Category:NEED ATTENTION]]

Khtang: /* Which suppliers are included? */

2019-01-09T22:54:44Z

Which suppliers are included?

← Older revision		Revision as of 22:54, 9 January 2019
Line 73:		Line 73:

	== Which suppliers are included? ==		== Which suppliers are included? ==
	Please see the [http://~~zinc15docking~~.org/catalogs catalogs] page. If there is a catalog you would like to see loaded, please write to databases at docking.org.		Please see the [http://zinc15.docking.org/catalogs catalogs] page. If there is a catalog you would like to see loaded, please write to databases at docking.org.

	== Filtering rules ==		== Filtering rules ==

Khtang: /* Which suppliers are included? */

2019-01-09T22:54:18Z

Which suppliers are included?

← Older revision		Revision as of 22:54, 9 January 2019
Line 73:		Line 73:

	== Which suppliers are included? ==		== Which suppliers are included? ==
	Please see the [http://zinc15docking.org/catalogs] page. If there is a catalog you would like to see loaded, please write to databases at docking.org.		Please see the [http://zinc15docking.org/catalogs catalogs] page. If there is a catalog you would like to see loaded, please write to databases at docking.org.

	== Filtering rules ==		== Filtering rules ==

Khtang: /* What is ZINC not? */

2019-01-09T22:53:24Z

What is ZINC not?

← Older revision		Revision as of 22:53, 9 January 2019
Line 54:		Line 54:

	===Not every molecule for sale===		===Not every molecule for sale===
	It focuses on biologically relevant compounds. To achieve this focus, ZINC filters out molecules widely considered unsuitable for docking, such as peroxides, big insoluble molecules, large peptides, and highly reactive reagents including many building blocks. See our filtering rules [http://wiki.docking.org/index.php/~~Category:~~ZINC#Filtering_rules (below)]. We also filter out molecules containing metals, boron, and silicon, because there are no MMFF94 parameters for these atoms.		It focuses on biologically relevant compounds. To achieve this focus, ZINC filters out molecules widely considered unsuitable for docking, such as peroxides, big insoluble molecules, large peptides, and highly reactive reagents including many building blocks. See our filtering rules [http://wiki.docking.org/index.php/ZINC#Filtering_rules (below)]. We also filter out molecules containing metals, boron, and silicon, because there are no MMFF94 parameters for these atoms.

	===Not all drugs===		===Not all drugs===

Khtang: /* Publications */

2019-01-09T22:51:58Z

Publications

← Older revision		Revision as of 22:51, 9 January 2019
Line 126:		Line 126:
	Please visit [[:Category:ZINC\|ZINC Category page]]		Please visit [[:Category:ZINC\|ZINC Category page]]
	=Publications=		=Publications=
			''Oldest to most current order''
	* Original Publication : [http://pubs.acs.org/doi/abs/10.1021/ci049714+ Irwin JJ, Shoichet BK. ZINC--a free database of commercially available compounds for virtual screening. ''J Chem Inf Model''. '''2005''' Jan-Feb; 45(1):177-82.]		* Original Publication : [http://pubs.acs.org/doi/abs/10.1021/ci049714+ Irwin JJ, Shoichet BK. ZINC--a free database of commercially available compounds for virtual screening. ''J Chem Inf Model''. '''2005''' Jan-Feb; 45(1):177-82.]
	* [http://pubs.acs.org/doi/abs/10.1021/ci3001277 Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG. ZINC: a free tool to discover chemistry for biology. J Chem Inf Model. 2012 Jul 23; 52(7):1757-68.]		* [http://pubs.acs.org/doi/abs/10.1021/ci3001277 Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG. ZINC: a free tool to discover chemistry for biology. J Chem Inf Model. 2012 Jul 23; 52(7):1757-68.]

Khtang: /* Publications */

2019-01-09T22:49:32Z

Publications

← Older revision		Revision as of 22:49, 9 January 2019
Line 126:		Line 126:
	Please visit [[:Category:ZINC\|ZINC Category page]]		Please visit [[:Category:ZINC\|ZINC Category page]]
	=Publications=		=Publications=
	* Original Publication : [~~https~~://pubs.acs.org/doi/abs/10.1021/ci049714+ Irwin JJ, Shoichet BK. ZINC--a free database of commercially available compounds for virtual screening. ''J Chem Inf Model''. '''2005''' Jan-Feb; 45(1):177-82.]		* Original Publication : [http://pubs.acs.org/doi/abs/10.1021/ci049714+ Irwin JJ, Shoichet BK. ZINC--a free database of commercially available compounds for virtual screening. ''J Chem Inf Model''. '''2005''' Jan-Feb; 45(1):177-82.]
	* [http://pubs.acs.org/doi/abs/10.1021/ci3001277 Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG. ZINC: a free tool to discover chemistry for biology. J Chem Inf Model. 2012 Jul 23; 52(7):1757-68.]		* [http://pubs.acs.org/doi/abs/10.1021/ci3001277 Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG. ZINC: a free tool to discover chemistry for biology. J Chem Inf Model. 2012 Jul 23; 52(7):1757-68.]
	* [~~https~~://pubs.acs.org/doi/10.1021/acs.jcim.5b00559 Sterling T, Irwin JJ. ZINC 15--Ligand Discovery for Everyone. J Chem Inf Model. 2015 Nov 23; 55(11):2324-37.]		* [http://pubs.acs.org/doi/10.1021/acs.jcim.5b00559 Sterling T, Irwin JJ. ZINC 15--Ligand Discovery for Everyone. J Chem Inf Model. 2015 Nov 23; 55(11):2324-37.]

	= See Also =		= See Also =

Khtang: /* Publications */

2019-01-09T22:49:18Z

Publications

← Older revision		Revision as of 22:49, 9 January 2019
Line 127:		Line 127:
	=Publications=		=Publications=
	* Original Publication : [https://pubs.acs.org/doi/abs/10.1021/ci049714+ Irwin JJ, Shoichet BK. ZINC--a free database of commercially available compounds for virtual screening. ''J Chem Inf Model''. '''2005''' Jan-Feb; 45(1):177-82.]		* Original Publication : [https://pubs.acs.org/doi/abs/10.1021/ci049714+ Irwin JJ, Shoichet BK. ZINC--a free database of commercially available compounds for virtual screening. ''J Chem Inf Model''. '''2005''' Jan-Feb; 45(1):177-82.]
	* [~~https~~://dx.~~doi~~.org/10.1021/ci3001277 Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG. ZINC: a free tool to discover chemistry for biology. J Chem Inf Model. 2012 Jul 23; 52(7):1757-68.]		* [http://pubs.acs.org/doi/abs/10.1021/ci3001277 Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG. ZINC: a free tool to discover chemistry for biology. J Chem Inf Model. 2012 Jul 23; 52(7):1757-68.]
	* [https://pubs.acs.org/doi/10.1021/acs.jcim.5b00559 Sterling T, Irwin JJ. ZINC 15--Ligand Discovery for Everyone. J Chem Inf Model. 2015 Nov 23; 55(11):2324-37.]		* [https://pubs.acs.org/doi/10.1021/acs.jcim.5b00559 Sterling T, Irwin JJ. ZINC 15--Ligand Discovery for Everyone. J Chem Inf Model. 2015 Nov 23; 55(11):2324-37.]

Khtang: /* Publications */

2019-01-09T22:48:43Z

Publications

← Older revision		Revision as of 22:48, 9 January 2019
Line 126:		Line 126:
	Please visit [[:Category:ZINC\|ZINC Category page]]		Please visit [[:Category:ZINC\|ZINC Category page]]
	=Publications=		=Publications=
	* Original Publication : [~~http~~://pubs.acs.org/doi/abs/10.1021/ci049714+ Irwin ~~and~~ Shoichet, ''J. Chem. Inf. Model''. '''2005''';45(1):177-82.]		* Original Publication : [https://pubs.acs.org/doi/abs/10.1021/ci049714+ Irwin JJ, Shoichet BK. ZINC--a free database of commercially available compounds for virtual screening. ''J Chem Inf Model''. '''2005''' Jan-Feb; 45(1):177-82.]
	* [~~http~~://pubs.acs.org/doi/10.1021/acs.jcim.5b00559 Irwin JJ~~, Shoichet BK~~. ZINC--~~a free database of commercially available compounds~~ for ~~virtual screening~~. ''J Chem Inf Model''. ~~'''2005''' Jan-Feb~~; 45(1):~~177~~-82.]		* [https://dx.doi.org/10.1021/ci3001277 Irwin JJ, Sterling T, Mysinger MM, Bolstad ES, Coleman RG. ZINC: a free tool to discover chemistry for biology. J Chem Inf Model. 2012 Jul 23; 52(7):1757-68.]
			* [https://pubs.acs.org/doi/10.1021/acs.jcim.5b00559 Sterling T, Irwin JJ. ZINC 15--Ligand Discovery for Everyone. J Chem Inf Model. 2015 Nov 23; 55(11):2324-37.]

	= See Also =		= See Also =

Khtang at 22:40, 9 January 2019

2019-01-09T22:40:59Z

← Older revision		Revision as of 22:40, 9 January 2019
Line 8:		Line 8:

	To cite the original ZINC paper, please reference: Irwin and Shoichet, J. Chem. Inf. Model. 2005;45(1):177-82		To cite the original ZINC paper, please reference: Irwin and Shoichet, J. Chem. Inf. Model. 2005;45(1):177-82
	[http://pubs.acs.org/doi/abs/10.1021/ci049714 \| DOI: 10.1021/ci049714+ ]. We thank [http://www.nigms.nih.gov/ NIGMS] for financial support (GM71896).		[http://pubs.acs.org/doi/abs/10.1021/ci049714+ \| DOI: 10.1021/ci049714+ ]. We thank [http://www.nigms.nih.gov/ NIGMS] for financial support (GM71896).

	'''[[ZINC15]] is the most current version of ZINC.''' The prior version was [[ZINC12]].		'''[[ZINC15]] is the most current version of ZINC.''' The prior version was [[ZINC12]].

Khtang at 01:36, 8 January 2019

2019-01-08T01:36:32Z

← Older revision		Revision as of 01:36, 8 January 2019
Line 1:		Line 1:
			''Click [[:Category:ZINC\|ZINC Category page]] for documentations.''
			----
	The ZINC Database contains commercially available compounds for structure based virtual screening. It currently has about '''over 1 billion compounds that can simply be purchased'''. It is provided in ready-to-dock, 3D formats with molecules represented in biologically relevant forms. It is available in subsets for general screening as well as target-, chemotype- and vendor-focused subsets. ZINC is free for everyone to use and download at the [http://zinc15.docking.org website]. This database and service is provided by the [[Shoichet Lab \| Shoichet Laboratory]] in the [[Department of Pharmaceutical Chemistry]] at the [[University of California San Francisco]] (UCSF).		The ZINC Database contains commercially available compounds for structure based virtual screening. It currently has about '''over 1 billion compounds that can simply be purchased'''. It is provided in ready-to-dock, 3D formats with molecules represented in biologically relevant forms. It is available in subsets for general screening as well as target-, chemotype- and vendor-focused subsets. ZINC is free for everyone to use and download at the [http://zinc15.docking.org website]. This database and service is provided by the [[Shoichet Lab \| Shoichet Laboratory]] in the [[Department of Pharmaceutical Chemistry]] at the [[University of California San Francisco]] (UCSF).