Filtering Rules - Revision history

Frodo at 17:57, 18 March 2014

2014-03-18T17:57:22Z

← Older revision		Revision as of 17:57, 18 March 2014
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	[[Category:ZINC]]		[[Category:ZINC]]
	~~[[Category:Libraries]]~~

Frodo at 06:12, 13 March 2014

2014-03-13T06:12:44Z

← Older revision		Revision as of 06:12, 13 March 2014
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	* It was filtered out and never loaded. These are listed as "filtered out" on the vendor pages.		* It was filtered out and never loaded. These are listed as "filtered out" on the vendor pages.
	* It failed at some stage of processing, and may appear nowhere except in the original vendor catalog.		* It failed at some stage of processing, and may appear nowhere except in the original vendor catalog.

			Back to [[:Category:ZINC\|ZINC]].

	[[Category:ZINC]]		[[Category:ZINC]]
	[[Category:Libraries]]		[[Category:Libraries]]

Frodo at 06:12, 13 March 2014

2014-03-13T06:12:12Z

← Older revision		Revision as of 06:12, 13 March 2014
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	Our rules do change as our thinking evolves. The current rules are available in textual and graphical form at [http://filtering.docking.org filtering.docking.org]. If you disagree with choices we have made, we would be happy to discuss them with you in our [http://docking.org/forum/14 Forum].		Our rules do change as our thinking evolves. The current rules are available in textual and graphical form at [http://filtering.docking.org filtering.docking.org]. If you disagree with choices we have made, we would be happy to discuss them with you in our [http://docking.org/forum/14 Forum].

			To see the filtering rules in effect in ZINC, please see [http://filtering.docking.org filtering.docking.org].
			We filter both at load time and also at subset preparation time. Molecules are not loaded if:
			* They do not pass our load-time filtering criteria
			* An error occurs during processing.

			Each filtered-out compound is justified with a reason, available via the vendor page. Every compound in every supplier catalog we load has one of four fates:
			* It loaded and visible in ZINC.
			* It is depleted (not longer available) - and may still be in ZINC, marked depleted. Depleted compounds may not persist for long.
			* It was filtered out and never loaded. These are listed as "filtered out" on the vendor pages.
			* It failed at some stage of processing, and may appear nowhere except in the original vendor catalog.

	[[Category:ZINC]]		[[Category:ZINC]]
	[[Category:Libraries]]		[[Category:Libraries]]

Therese: 10 revisions

2012-10-08T20:24:11Z

10 revisions

← Older revision

Revision as of 20:24, 8 October 2012

Frodo at 01:45, 23 February 2012

2012-02-23T01:45:23Z

← Older revision		Revision as of 01:45, 23 February 2012
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	* Some make-on-demand and agent catalogs are incompletely loaded, deliberately. We need to upgrade our hardware and software first.		* Some make-on-demand and agent catalogs are incompletely loaded, deliberately. We need to upgrade our hardware and software first.

	Our rules do change as our thinking evolves. The current rules are available in textual and graphical form at [http://filtering.docking.org filtering.docking.org].		Our rules do change as our thinking evolves. The current rules are available in textual and graphical form at [http://filtering.docking.org filtering.docking.org]. If you disagree with choices we have made, we would be happy to discuss them with you in our [http://docking.org/forum/14 Forum].

	[[Category:ZINC]]		[[Category:ZINC]]
	[[Category:Libraries]]		[[Category:Libraries]]

Frodo at 01:34, 23 February 2012

2012-02-23T01:34:17Z

← Older revision		Revision as of 01:34, 23 February 2012
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	ZINC is loaded from commercial supplier catalogs and annotated databases. We only load molecules we feel will be useful for virtual screening.		ZINC is loaded from commercial supplier catalogs and annotated databases. '''We only load molecules we feel will be useful for virtual screening.'''

	* For commercial compounds, we do not load highly reactive compounds, or compounds over 500 g/mol.		* For commercial compounds, we do not load highly reactive compounds, or compounds over 500 g/mol.

Frodo at 01:33, 23 February 2012

2012-02-23T01:33:35Z

← Older revision		Revision as of 01:33, 23 February 2012
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	ZINC is loaded from commercial supplier catalogs and annotated databases.		ZINC is loaded from commercial supplier catalogs and annotated databases. We only load molecules we feel will be useful for virtual screening.

	~~Principle:~~ We only load molecules we feel will be useful for virtual screening.

	* For commercial compounds, we do not load highly reactive compounds, or compounds over 500 g/mol.		* For commercial compounds, we do not load highly reactive compounds, or compounds over 500 g/mol.

Frodo at 01:33, 23 February 2012

2012-02-23T01:33:06Z

← Older revision		Revision as of 01:33, 23 February 2012
Line 1:		Line 1:
	ZINC is loaded from commercial supplier catalogs and annotated databases.		ZINC is loaded from commercial supplier catalogs and annotated databases.

	We only load molecules we feel will be useful for virtual screening.		Principle: We only load molecules we feel will be useful for virtual screening.

	* For commercial compounds, we do not load highly reactive compounds, or compounds over 500 g/mol.		* For commercial compounds, we do not load highly reactive compounds, or compounds over 500 g/mol.
	* For annotated compounds and vendor catalogs of bioactives which are often drugs, metabolites, natural products or natural derivatives, we relax these constraints to allow up to 600g/mol and we allow some reactive functional groups that would otherwise not be considered acceptable for screening.		* For annotated compounds and vendor catalogs of bioactives which are often drugs, metabolites, natural products or natural derivatives, we relax these constraints to allow up to 600g/mol and we allow some reactive functional groups that would otherwise not be considered acceptable for screening.
	* For make-on-demand compounds, we ~~often~~ only load only up to 400 g/mol, ~~because new libraries appear before we are finished loading the last one~~.		* For make-on-demand compounds, we may only load only up to 400 g/mol.
			* Some make-on-demand and agent catalogs are incompletely loaded, deliberately. We need to upgrade our hardware and software first.

	Our rules do change as our thinking evolves. The current rules are available in textual and graphical form at [http://filtering.docking.org filtering.docking.org].		Our rules do change as our thinking evolves. The current rules are available in textual and graphical form at [http://filtering.docking.org filtering.docking.org].

Frodo at 23:32, 9 December 2011

2011-12-09T23:32:07Z

← Older revision		Revision as of 23:32, 9 December 2011
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	ZINC is loaded from commercial supplier catalogs and annotated databases.		ZINC is loaded from commercial supplier catalogs and annotated databases.

	We only load molecules we feel will be useful for virtual screening. For commercial compounds, we do not load highly reactive compounds, or compounds over 500 g/mol. For annotated compounds and vendor catalogs of bioactives which are often drugs, metabolites, natural products or natural derivatives, we relax these constraints to allow up to 600g/mol and we allow some reactive functional groups that would otherwise not be considered acceptable for screening. For make-on-demand compounds, we often only load only up to 400 g/mol, because new libraries appear before we are finished loading the last one.		We only load molecules we feel will be useful for virtual screening.

			* For commercial compounds, we do not load highly reactive compounds, or compounds over 500 g/mol.
			* For annotated compounds and vendor catalogs of bioactives which are often drugs, metabolites, natural products or natural derivatives, we relax these constraints to allow up to 600g/mol and we allow some reactive functional groups that would otherwise not be considered acceptable for screening.
			* For make-on-demand compounds, we often only load only up to 400 g/mol, because new libraries appear before we are finished loading the last one.

	Our rules do change as our thinking evolves. The current rules are available in textual and graphical form at [http://filtering.docking.org filtering.docking.org].		Our rules do change as our thinking evolves. The current rules are available in textual and graphical form at [http://filtering.docking.org filtering.docking.org].

Frodo at 23:31, 9 December 2011

2011-12-09T23:31:35Z

← Older revision		Revision as of 23:31, 9 December 2011
Line 1:		Line 1:
	ZINC is loaded from commercial supplier catalogs and annotated databases.		ZINC is loaded from commercial supplier catalogs and annotated databases.

	We only load molecules we feel will be useful for virtual screening. For commercial compounds, we do not load highly reactive compounds, or compounds over 500 g/mol. For annotated compounds and vendor catalogs of bioactives which are often drugs, metabolites, natural products or natural derivatives, we relax these constraints to allow up to 600g/mol and we allow some reactive functional groups that would otherwise not be considered acceptable. For make-on-demand compounds, we often only load only up to 400 g/mol because we ~~never seem to catch up~~.		We only load molecules we feel will be useful for virtual screening. For commercial compounds, we do not load highly reactive compounds, or compounds over 500 g/mol. For annotated compounds and vendor catalogs of bioactives which are often drugs, metabolites, natural products or natural derivatives, we relax these constraints to allow up to 600g/mol and we allow some reactive functional groups that would otherwise not be considered acceptable for screening. For make-on-demand compounds, we often only load only up to 400 g/mol, because new libraries appear before we are finished loading the last one.

	Our rules do change as our thinking evolves~~, and~~ are ~~always~~ available at [http://filtering.docking.org filtering.docking.org].		Our rules do change as our thinking evolves. The current rules are available in textual and graphical form at [http://filtering.docking.org filtering.docking.org].

	[[Category:ZINC]]		[[Category:ZINC]]
	[[Category:Libraries]]		[[Category:Libraries]]